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

C30H50O — CID 142587440

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

acetylene;(17R)-17-(2,6-dimethylheptan-2-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 142587440) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is acetylene;(17R)-17-(2,6-dimethylheptan-2-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: acetylene;(17R)-17-(2,6-dimethylheptan-2-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: 142587440
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: acetylene;(17R)-17-(2,6-dimethylheptan-2-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.CC(C)CCCC(C)(C)[C@H]1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C28H48O.C2H2/c1-19(2)8-7-15-26(3,4)25-12-11-23-22-10-9-20-18-21(29)13-16-27(20,5)24(22)14-17-28(23,25)6;1-2/h9,19,21-25,29H,7-8,10-18H2,1-6H3;1-2H/t21?,22?,23?,24?,25-,27?,28?;/m1./s1
• InChIKey: RSTCOFTULREQRP-KWWKXXIMSA-N
• XLogP: 8.03
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.73
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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;(17R)-17-(2,6-dimethylheptan-2-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 acetylene;(17R)-17-(2,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 142587440) is acetylene;(17R)-17-(2,6-dimethylheptan-2-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 acetylene;(17R)-17-(2,6-dimethylheptan-2-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 acetylene;(17R)-17-(2,6-dimethylheptan-2-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.CC(C)CCCC(C)(C)[C@H]1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.

What is the InChIKey of acetylene;(17R)-17-(2,6-dimethylheptan-2-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 RSTCOFTULREQRP-KWWKXXIMSA-N. The full InChI is InChI=1S/C28H48O.C2H2/c1-19(2)8-7-15-26(3,4)25-12-11-23-22-10-9-20-18-21(29)13-16-27(20,5)24(22)14-17-28(23,25)6;1-2/h9,19,21-25,29H,7-8,10-18H2,1-6H3;1-2H/t21?,22?,23?,24?,25-,27?,28?;/m1./s1.

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

acetylene;(17R)-17-(2,6-dimethylheptan-2-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 426.73 g/mol, XLogP of 8.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(17R)-17-(2,6-dimethylheptan-2-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 142587440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).