ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C29H46O3 — CID 153329171

About ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 153329171) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 153329171
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C/C=C1\C(=O)C2C(CCC3(C)C2CCC3[C@H](C)CCC(=O)OCC)C2(C)CC[C@@H](C)CC12
• InChI: InChI=1S/C29H46O3/c1-7-20-24-17-18(3)13-15-29(24,6)23-14-16-28(5)21(10-11-22(28)26(23)27(20)31)19(4)9-12-25(30)32-8-2/h7,18-19,21-24,26H,8-17H2,1-6H3/b20-7-/t18-,19-,21?,22?,23?,24?,26?,28?,29?/m1/s1
• InChIKey: ZFEVCMUZNKVZLD-CEUJQSGTSA-N
• XLogP: 7.00
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 153329171) is ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C/C=C1\C(=O)C2C(CCC3(C)C2CCC3[C@H](C)CCC(=O)OCC)C2(C)CC[C@@H](C)CC12.

What is the InChIKey of ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is ZFEVCMUZNKVZLD-CEUJQSGTSA-N. The full InChI is InChI=1S/C29H46O3/c1-7-20-24-17-18(3)13-15-29(24,6)23-14-16-28(5)21(10-11-22(28)26(23)27(20)31)19(4)9-12-25(30)32-8-2/h7,18-19,21-24,26H,8-17H2,1-6H3/b20-7-/t18-,19-,21?,22?,23?,24?,26?,28?,29?/m1/s1.

What are the key properties of ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 442.68 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 153329171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).