ISDA: 3BQD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: DAY

IUPAC Name: 1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C[C@H]2[C@@H]3CCCC3CC[C@@H]2C2Cc3cnn(-c4ccccc4)c3C=C12

InChI: InChI=1S/C24H26N2/c1-2-6-19(7-3-1)26-24-14-17-10-12-21-20-8-4-5-16(20)9-11-22(21)23(17)13-18(24)15-25-26/h1-3,6-7,10,12,14-16,20-23H,4-5,8-9,11,13H2/t16-,20+,21-,22-,23-/m0/s1

InChI Key: ALXOTEQQXUGDLN-GXPUJQSHSA-N

Physiochemical Descriptor:

Formula: C30 H36 N2 O4

Molecular weight: 488.618

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	1-[(1R,2R,3aS,3bS,10aR,10bS,11S,12aS)-1,11-dihydroxy-2,5,10a,12a-tetramethyl-7-phenyl-1,2,3,3a,3b,7,10,10a,10b,11,12,12a-dodecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]-2-hydroxyethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(CO)C4(O)C(C)CC5C6C=C(C3=Cc1c(cnn1c2ccccc2)CC3(C6C(O)CC45C)C)C
SMILES_CANONICAL	CACTVS	3.341	C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5n(ncc5C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO)c6ccccc6
SMILES	CACTVS	3.341	C[CH]1C[CH]2[CH]3C=C(C)C4=Cc5n(ncc5C[C]4(C)[CH]3[CH](O)C[C]2(C)[C]1(O)C(=O)CO)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H]1C[C@H]2[C@@H]3C=C(C4=Cc5c(cnn5c6ccccc6)C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)C
SMILES	OpenEye OEToolkits	1.5.0	CC1CC2C3C=C(C4=Cc5c(cnn5c6ccccc6)CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)C
InChI	InChI	1.03	InChI=1S/C30H36N2O4/c1-17-10-21-23-11-18(2)30(36,26(35)16-33)29(23,4)14-25(34)27(21)28(3)13-19-15-31-32(24(19)12-22(17)28)20-8-6-5-7-9-20/h5-10,12,15,18,21,23,25,27,33-34,36H,11,13-14,16H2,1-4H3/t18-,21+,23+,25+,27-,28+,29+,30+/m1/s1
InChIKey	InChI	1.03	FKAINCOIINXAOK-UFVJYOHBSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	3032474
ZINC	ZINC000005663749

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