ISDA: 9SLV

A1JOM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOM

IUPAC Name: (~{E},4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,5,6-tris(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCC2C(C1)CC[C@H]1[C@@H]3CCCC3CC[C@H]21

InChI: InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1

InChI Key: UACIBCPNAKBWHX-YTLBIWTGSA-N

Physiochemical Descriptor:

Formula: C24 H38 O5

Molecular weight: 406.556

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{E},4~{R})-4-[(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,5,6-tris(oxidanyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H38O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h4,7,14-20,25-26,29H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16+,17-,18+,19+,20-,22-,23-,24+/m1/s1
InChIKey	InChI	1.06	HOBBDIMNUWEHBL-VPVUYPHRSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](\C=C\C(O)=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SMILES	CACTVS	3.385	C[CH](C=CC(O)=O)[CH]1CC[CH]2[CH]3C[CH](O)[C]4(O)C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](/C=C/C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C=CC(=O)O)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C

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