acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

C29H40O2 — CID 165129154

IUPACacetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC#C.C#C.C#C.C=CC12CC(=O)C3C(CCC4CCCCC43C)C1CC/C2=C(\C)OC
InChIInChI=1S/C23H34O2.3C2H2/c1-5-23-14-20(24)21-17(19(23)12-11-18(23)15(2)25-4)10-9-16-8-6-7-13-22(16,21)3;3*1-2/h5,16-17,19,21H,1,6-14H2,2-4H3;3*1-2H/b18-15-;;;
InChIKeyKQSHDDFYFRYPFZ-ZOVWSQMSSA-N
MW420.64 g/mol
LogP6.43
Rot. Bonds2

About acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 165129154) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Nameacetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID165129154
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Nameacetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC#C.C#C.C#C.C=CC12CC(=O)C3C(CCC4CCCCC43C)C1CC/C2=C(\C)OC
InChIInChI=1S/C23H34O2.3C2H2/c1-5-23-14-20(24)21-17(19(23)12-11-18(23)15(2)25-4)10-9-16-8-6-7-13-22(16,21)3;3*1-2/h5,16-17,19,21H,1,6-14H2,2-4H3;3*1-2H/b18-15-;;;
InChIKeyKQSHDDFYFRYPFZ-ZOVWSQMSSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 165129154) is acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is C#C.C#C.C#C.C=CC12CC(=O)C3C(CCC4CCCCC43C)C1CC/C2=C(\C)OC.
What is the InChIKey of acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is KQSHDDFYFRYPFZ-ZOVWSQMSSA-N. The full InChI is InChI=1S/C23H34O2.3C2H2/c1-5-23-14-20(24)21-17(19(23)12-11-18(23)15(2)25-4)10-9-16-8-6-7-13-22(16,21)3;3*1-2/h5,16-17,19,21H,1,6-14H2,2-4H3;3*1-2H/b18-15-;;;.
What are the key properties of acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 420.64 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(17Z)-13-ethenyl-17-(1-methoxyethylidene)-10-methyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 165129154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).