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

C29H48O4 — CID 145049547

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

ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 145049547) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 145049547
• Molecular Formula: C29H48O4
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.36
• IUPAC Name: ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3[C@@H](CC)C(=O)[C@@]21C
• InChI: InChI=1S/C29H48O4/c1-7-20-22-17-19(30)13-15-28(22,5)24-14-16-27(4)21(18(3)9-12-25(31)33-8-2)10-11-23(27)29(24,6)26(20)32/h18-24,30H,7-17H2,1-6H3/t18-,19-,20-,21-,22+,23-,24-,27-,28+,29+/m1/s1
• InChIKey: LNTBWNZAZZTWKW-XQKSHAHPSA-N
• XLogP: 6.19
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.70
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 145049547) is ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@H]3[C@@H](CC)C(=O)[C@@]21C.

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

The InChIKey is LNTBWNZAZZTWKW-XQKSHAHPSA-N. The full InChI is InChI=1S/C29H48O4/c1-7-20-22-17-19(30)13-15-28(22,5)24-14-16-27(4)21(18(3)9-12-25(31)33-8-2)10-11-23(27)29(24,6)26(20)32/h18-24,30H,7-17H2,1-6H3/t18-,19-,20-,21-,22+,23-,24-,27-,28+,29+/m1/s1.

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

ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 460.70 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[(3R,5S,6R,8S,9R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-8,10,13-trimethyl-7-oxo-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 145049547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).