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

C30H32O4 — CID 122599084

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

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 122599084) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 122599084
• Molecular Formula: C30H32O4
• Molecular Weight: 456.58 g/mol
• Exact Mass: 456.23
• IUPAC Name: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OC3(CC3)O4)C[C@@]21C
• InChI: InChI=1S/C30H32O4/c1-3-11-29(32)12-10-24-22-7-4-18-15-20(31)6-8-21(18)27(22)23(17-28(24,29)2)19-5-9-25-26(16-19)34-30(33-25)13-14-30/h5,9,15-16,22-24,32H,4,6-8,10,12-14,17H2,1-2H3/t22-,23+,24-,28-,29-/m0/s1
• InChIKey: NWBFMYPTQJRHID-DTBAVYRLSA-N
• XLogP: 5.60
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 122599084) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-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)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc4c(c3)OC3(CC3)O4)C[C@@]21C.

What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NWBFMYPTQJRHID-DTBAVYRLSA-N. The full InChI is InChI=1S/C30H32O4/c1-3-11-29(32)12-10-24-22-7-4-18-15-20(31)6-8-21(18)27(22)23(17-28(24,29)2)19-5-9-25-26(16-19)34-30(33-25)13-14-30/h5,9,15-16,22-24,32H,4,6-8,10,12-14,17H2,1-2H3/t22-,23+,24-,28-,29-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 456.58 g/mol, XLogP of 5.60, 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)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 122599084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).