(3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H44O2 — CID 144728669

About (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 144728669) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 144728669
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C[C@H](CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H44O2/c1-6-18(11-14-25(2,3)29)22-9-10-23-21-8-7-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h6-7,18,20-24,28-29H,1,8-17H2,2-5H3/t18-,20+,21?,22-,23?,24?,26+,27-/m1/s1
• InChIKey: QTFURGZSUZWXLD-LBEZNTKZSA-N
• XLogP: 6.28
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 144728669) is (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C[C@H](CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is QTFURGZSUZWXLD-LBEZNTKZSA-N. The full InChI is InChI=1S/C27H44O2/c1-6-18(11-14-25(2,3)29)22-9-10-23-21-8-7-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h6-7,18,20-24,28-29H,1,8-17H2,2-5H3/t18-,20+,21?,22-,23?,24?,26+,27-/m1/s1.

What are the key properties of (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 400.65 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 144728669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).