2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal

C27H42O3 — CID 88668101

About 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal

2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 88668101) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

• Compound Name: 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
• PubChem CID: 88668101
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
• SMILES: CCCCCO[C@@H]1C[C@]2(C)[C@@H](C(C)C=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21
• InChI: InChI=1S/C27H42O3/c1-5-6-7-14-30-24-16-27(4)22(18(2)17-28)10-11-23(27)21-9-8-19-15-20(29)12-13-26(19,3)25(21)24/h15,17-18,21-25H,5-14,16H2,1-4H3/t18?,21-,22+,23-,24+,25+,26-,27+/m0/s1
• InChIKey: HEWSYLLRDWGJPT-MOLZWHDJSA-N
• XLogP: 6.15
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?

The IUPAC name of 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal (CID 88668101) is 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal.

What is the SMILES notation for 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?

The canonical SMILES for 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal is CCCCCO[C@@H]1C[C@]2(C)[C@@H](C(C)C=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21.

What is the InChIKey of 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?

The InChIKey is HEWSYLLRDWGJPT-MOLZWHDJSA-N. The full InChI is InChI=1S/C27H42O3/c1-5-6-7-14-30-24-16-27(4)22(18(2)17-28)10-11-23(27)21-9-8-19-15-20(29)12-13-26(19,3)25(21)24/h15,17-18,21-25H,5-14,16H2,1-4H3/t18?,21-,22+,23-,24+,25+,26-,27+/m0/s1.

What are the key properties of 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal?

2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 414.63 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 88668101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).