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

C30H34O4 — CID 129304715

IUPAC(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(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/C30H34O4/c1-18(2)10-12-30(32)13-11-25-23-7-4-19-14-21(31)6-8-22(19)28(23)24(16-29(25,30)3)20-5-9-26-27(15-20)34-17-33-26/h5,9,14-15,18,23-25,32H,4,6-8,11,13,16-17H2,1-3H3/t23-,24+,25-,29-,30-/m0/s1
InChIKeyWJHZYNGJRXYUCO-IJZXRLSJSA-N
MW458.60 g/mol
LogP5.71
Rot. Bonds1

About (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304715) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304715
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(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/C30H34O4/c1-18(2)10-12-30(32)13-11-25-23-7-4-19-14-21(31)6-8-22(19)28(23)24(16-29(25,30)3)20-5-9-26-27(15-20)34-17-33-26/h5,9,14-15,18,23-25,32H,4,6-8,11,13,16-17H2,1-3H3/t23-,24+,25-,29-,30-/m0/s1
InChIKeyWJHZYNGJRXYUCO-IJZXRLSJSA-N
XLogP5.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.71
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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304715) is (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WJHZYNGJRXYUCO-IJZXRLSJSA-N. The full InChI is InChI=1S/C30H34O4/c1-18(2)10-12-30(32)13-11-25-23-7-4-19-14-21(31)6-8-22(19)28(23)24(16-29(25,30)3)20-5-9-26-27(15-20)34-17-33-26/h5,9,14-15,18,23-25,32H,4,6-8,11,13,16-17H2,1-3H3/t23-,24+,25-,29-,30-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 458.60 g/mol, XLogP of 5.71, 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-hydroxy-13-methyl-17-(3-methylbut-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).