(4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal

C25H40O2 — CID 167490049

About (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal

(4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal (PubChem CID 167490049) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal.

Molecular Properties

• Compound Name: (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
• PubChem CID: 167490049
• Molecular Formula: C25H40O2
• Molecular Weight: 372.59 g/mol
• Exact Mass: 372.30
• IUPAC Name: (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
• SMILES: C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)C3=CCC12C
• InChI: InChI=1S/C25H40O2/c1-17(6-5-15-26)20-9-10-21-19-8-7-18-16-23(2,27)13-14-24(18,3)22(19)11-12-25(20,21)4/h11,15,17-21,27H,5-10,12-14,16H2,1-4H3/t17-,18+,19+,20-,21+,23+,24+,25?/m1/s1
• InChIKey: UXUHXPXHBHPFSA-UUCMDEEMSA-N
• XLogP: 5.93
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal?

The IUPAC name of (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal (CID 167490049) is (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal.

What is the SMILES notation for (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal?

The canonical SMILES for (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal is C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)C3=CCC12C.

What is the InChIKey of (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal?

The InChIKey is UXUHXPXHBHPFSA-UUCMDEEMSA-N. The full InChI is InChI=1S/C25H40O2/c1-17(6-5-15-26)20-9-10-21-19-8-7-18-16-23(2,27)13-14-24(18,3)22(19)11-12-25(20,21)4/h11,15,17-21,27H,5-10,12-14,16H2,1-4H3/t17-,18+,19+,20-,21+,23+,24+,25?/m1/s1.

What are the key properties of (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal?

(4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal has a molecular weight of 372.59 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,5S,8S,10S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal is sourced from PubChem (CID 167490049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).