ISDA: 11DA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C9J

IUPAC Name: Penitrem A

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1Cc2ccc3[nH]c4c5c3c2C2[C@@H](CO[C@H]5[C@@H]3CCC5C(CC[C@@H]6OCC[C@H]7O[C@@]567)C43)C[C@H]12

InChI: InChI=1S/C30H33NO3/c1-13-10-14-2-6-20-26-24(14)23-15(11-18(13)23)12-33-29-17-3-5-19-16(25(17)28(31-20)27(26)29)4-7-21-30(19)22(34-30)8-9-32-21/h2,6,15-19,21-23,25,29,31H,1,3-5,7-12H2/t15-,16+,17-,18-,19-,21+,22-,23-,25-,29+,30+/m1/s1

InChI Key: VSSSJHCNQFZOMA-KXGVADLZSA-N

Physiochemical Descriptor:

Formula: C37 H44 Cl N O6

Molecular weight: 634.201

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R,3S,3aR,4aS,4bS,6aR,6bS,8aS,9aR,11cR,15aS,15bR,17aS)-12-chloro-8,8,15a,15b-tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-3,3a,6,6a,6b,8,8a,9,9a,10,11,15a,15b,16,17,17a-hexadecahydro-2H,4bH-14,15-epiminobenzo[fg]cyclobuta[kl]oxireno[4',4a'][1]benzopyrano[6',5':4,5]indeno[1,2-d][3]benzoxocine-3,4b,11c(5H)-triol
OpenEye OEToolkits	3.1.0.0	(1~{S},2~{R},5~{S},6~{S},8~{R},9~{S},10~{R},12~{S},15~{R},16~{S},25~{R},27~{S},28~{R})-21-chloranyl-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9,28-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C=C(C)C1OC2CCC3(C)C(O)(CCC4C5OC(C)(C)C6CC7C(=C)Cc8c(Cl)cc9[NH]c(c5c9c8C76O)C43C)C32OC3C1O
InChI	InChI	1.06	InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
InChIKey	InChI	1.06	JDUWHZOLEDOQSR-JKPSMKLGSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@]67O)[C@]34C)[C@]2%10O[C@@H]%10[C@H]1O
SMILES	CACTVS	3.385	CC(=C)[CH]1O[CH]2CC[C]3(C)[C](O)(CC[CH]4[CH]5OC(C)(C)[CH]6C[CH]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C]67O)[C]34C)[C]2%10O[CH]%10[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(c6c7c8c([nH]6)cc(c9c8[C@]1([C@H](C[C@@H]1C(O[C@H]75)(C)C)C(=C)C9)O)Cl)C)O)C)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=C)C1C(C2C3(O2)C(O1)CCC4(C3(CCC5C4(c6c7c8c([nH]6)cc(c9c8C1(C(CC1C(OC75)(C)C)C(=C)C9)O)Cl)C)O)C)O

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