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

C35H60O5 — CID 153329130

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

ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 153329130) has the molecular formula C35H60O5 and a molecular weight of 560.86 g/mol. Its IUPAC name is ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 153329130
• Molecular Formula: C35H60O5
• Molecular Weight: 560.86 g/mol
• Exact Mass: 560.44
• IUPAC Name: ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-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](OC(=O)CC)CC12.CC.CC
• InChI: InChI=1S/C31H48O5.2C2H6/c1-7-21-25-18-20(36-26(32)8-2)14-16-31(25,6)24-15-17-30(5)22(11-12-23(30)28(24)29(21)34)19(4)10-13-27(33)35-9-3;2*1-2/h7,19-20,22-25,28H,8-18H2,1-6H3;2*1-2H3/b21-7-;;/t19-,20-,22?,23?,24?,25?,28?,30?,31?;;/m1../s1
• InChIKey: OVWRWDNEPQZOOK-DWKXRJFRSA-N
• XLogP: 8.73
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.86
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 153329130) is ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-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 ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-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](OC(=O)CC)CC12.CC.CC.

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

The InChIKey is OVWRWDNEPQZOOK-DWKXRJFRSA-N. The full InChI is InChI=1S/C31H48O5.2C2H6/c1-7-21-25-18-20(36-26(32)8-2)14-16-31(25,6)24-15-17-30(5)22(11-12-23(30)28(24)29(21)34)19(4)10-13-27(33)35-9-3;2*1-2/h7,19-20,22-25,28H,8-18H2,1-6H3;2*1-2H3/b21-7-;;/t19-,20-,22?,23?,24?,25?,28?,30?,31?;;/m1../s1.

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

ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-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 560.86 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl (4R)-4-[(3R,6Z)-6-ethylidene-10,13-dimethyl-7-oxo-3-propanoyloxy-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 153329130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).