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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl (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
SMILESC/C=C1\C(=O)C2C(CCC3(C)C2CCC3[C@H](C)CCC(=O)OCC)C2(C)CC[C@@H](C)CC12
InChIInChI=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
InChIKeyZFEVCMUZNKVZLD-CEUJQSGTSA-N
MW442.68 g/mol
LogP7.00
Rot. Bonds5

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 NameEthyl (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 CID153329171
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Nameethyl (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
SMILESC/C=C1\C(=O)C2C(CCC3(C)C2CCC3[C@H](C)CCC(=O)OCC)C2(C)CC[C@@H](C)CC12
InChIInChI=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
InChIKeyZFEVCMUZNKVZLD-CEUJQSGTSA-N
XLogP7.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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