(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H36O4 — CID 129304709

IUPAC(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C
InChIInChI=1S/C31H36O4/c1-29(2,3)13-14-31(33)12-11-25-23-8-5-19-15-21(32)7-9-22(19)28(23)24(17-30(25,31)4)20-6-10-26-27(16-20)35-18-34-26/h6,10,15-16,23-25,33H,5,7-9,11-12,17-18H2,1-4H3/t23-,24+,25-,30-,31+/m0/s1
InChIKeyAJSAUKJCFYIQLC-IEMGZYBISA-N
MW472.63 g/mol
LogP6.10
Rot. Bonds1

About (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304709) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304709
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C
InChIInChI=1S/C31H36O4/c1-29(2,3)13-14-31(33)12-11-25-23-8-5-19-15-21(32)7-9-22(19)28(23)24(17-30(25,31)4)20-6-10-26-27(16-20)35-18-34-26/h6,10,15-16,23-25,33H,5,7-9,11-12,17-18H2,1-4H3/t23-,24+,25-,30-,31+/m0/s1
InChIKeyAJSAUKJCFYIQLC-IEMGZYBISA-N
XLogP6.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304709) is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OCO4)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is AJSAUKJCFYIQLC-IEMGZYBISA-N. The full InChI is InChI=1S/C31H36O4/c1-29(2,3)13-14-31(33)12-11-25-23-8-5-19-15-21(32)7-9-22(19)28(23)24(17-30(25,31)4)20-6-10-26-27(16-20)35-18-34-26/h6,10,15-16,23-25,33H,5,7-9,11-12,17-18H2,1-4H3/t23-,24+,25-,30-,31+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.63 g/mol, XLogP of 6.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).