(8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H34O4 — CID 129307044

About (8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129307044) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 129307044
• Molecular Formula: C30H34O4
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.25
• IUPAC Name: (8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-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)OCCCO4)C[C@@]21C
• InChI: InChI=1S/C30H34O4/c1-3-12-30(32)13-11-25-23-8-5-19-16-21(31)7-9-22(19)28(23)24(18-29(25,30)2)20-6-10-26-27(17-20)34-15-4-14-33-26/h6,10,16-17,23-25,32H,4-5,7-9,11,13-15,18H2,1-2H3/t23-,24+,25-,29-,30-/m0/s1
• InChIKey: YQYRMNWUURNXBW-IJZXRLSJSA-N
• XLogP: 5.50
• 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	458.60
LogP ≤ 5	5.50
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)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129307044) is (8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-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)OCCCO4)C[C@@]21C.

What is the InChIKey of (8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is YQYRMNWUURNXBW-IJZXRLSJSA-N. The full InChI is InChI=1S/C30H34O4/c1-3-12-30(32)13-11-25-23-8-5-19-16-21(31)7-9-22(19)28(23)24(18-29(25,30)2)20-6-10-26-27(17-20)34-15-4-14-33-26/h6,10,16-17,23-25,32H,4-5,7-9,11,13-15,18H2,1-2H3/t23-,24+,25-,29-,30-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17S)-11-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-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 5.50, 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129307044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).