(8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H34O4 — CID 22849483

About (8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22849483) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-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,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 22849483
• Molecular Formula: C31H34O4
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.25
• IUPAC Name: (8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C[C@H](c3ccc(-c4ccoc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CO
• InChI: InChI=1S/C31H34O4/c1-30-18-27(21-5-3-20(4-6-21)23-12-16-35-19-23)29-25-10-8-24(33)17-22(25)7-9-26(29)28(30)11-14-31(30,34)13-2-15-32/h2-6,12-13,16-17,19,26-28,32,34H,7-11,14-15,18H2,1H3/b13-2+/t26-,27+,28-,30-,31-/m0/s1
• InChIKey: YJWCMTHODJHJJB-ZEBSSCOXSA-N
• XLogP: 6.13
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-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,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 22849483) is (8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-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,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-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,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(-c4ccoc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)/C=C/CO.

What is the InChIKey of (8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is YJWCMTHODJHJJB-ZEBSSCOXSA-N. The full InChI is InChI=1S/C31H34O4/c1-30-18-27(21-5-3-20(4-6-21)23-12-16-35-19-23)29-25-10-8-24(33)17-22(25)7-9-26(29)28(30)11-14-31(30,34)13-2-15-32/h2-6,12-13,16-17,19,26-28,32,34H,7-11,14-15,18H2,1H3/b13-2+/t26-,27+,28-,30-,31-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 470.61 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17R)-11-[4-(furan-3-yl)phenyl]-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22849483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).