acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C28H44O2 — CID 144551991

About acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 144551991) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 144551991
• Molecular Formula: C28H44O2
• Molecular Weight: 412.66 g/mol
• Exact Mass: 412.33
• IUPAC Name: acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C#C.C[C@H](CCC(C)(C)O)C1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CCC21C
• InChI: InChI=1S/C26H42O2.C2H2/c1-17(10-13-24(2,3)28)21-8-9-22-20-7-6-18-16-19(27)11-14-25(18,4)23(20)12-15-26(21,22)5;1-2/h6,17,20-23,28H,7-16H2,1-5H3;1-2H/t17-,20?,21?,22?,23?,25+,26?;/m1./s1
• InChIKey: BKGWPVLEBWMCII-UQDXIEHRSA-N
• XLogP: 6.57
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.66
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 144551991) is acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C#C.C[C@H](CCC(C)(C)O)C1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CCC21C.

What is the InChIKey of acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is BKGWPVLEBWMCII-UQDXIEHRSA-N. The full InChI is InChI=1S/C26H42O2.C2H2/c1-17(10-13-24(2,3)28)21-8-9-22-20-7-6-18-16-19(27)11-14-25(18,4)23(20)12-15-26(21,22)5;1-2/h6,17,20-23,28H,7-16H2,1-5H3;1-2H/t17-,20?,21?,22?,23?,25+,26?;/m1./s1.

What are the key properties of acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 412.66 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(10R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 144551991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).