2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde

C24H30O — CID 143730690

About 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde

2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde (PubChem CID 143730690) has the molecular formula C24H30O and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde
• PubChem CID: 143730690
• Molecular Formula: C24H30O
• Molecular Weight: 334.50 g/mol
• Exact Mass: 334.23
• IUPAC Name: 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde
• SMILES: CC#Cc1cc2c(cc1CC=O)CCC1C2CC[C@]2(C)C(C)CCC12
• InChI: InChI=1S/C24H30O/c1-4-5-17-15-22-19(14-18(17)11-13-25)7-8-21-20(22)10-12-24(3)16(2)6-9-23(21)24/h13-16,20-21,23H,6-12H2,1-3H3/t16?,20?,21?,23?,24-/m1/s1
• InChIKey: SCPPOVNWHWLGNR-LKXUPXEQSA-N
• XLogP: 5.29
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde?

The IUPAC name of 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde (CID 143730690) is 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde.

What is the SMILES notation for 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde?

The canonical SMILES for 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde is CC#Cc1cc2c(cc1CC=O)CCC1C2CC[C@]2(C)C(C)CCC12.

What is the InChIKey of 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde?

The InChIKey is SCPPOVNWHWLGNR-LKXUPXEQSA-N. The full InChI is InChI=1S/C24H30O/c1-4-5-17-15-22-19(14-18(17)11-13-25)7-8-21-20(22)10-12-24(3)16(2)6-9-23(21)24/h13-16,20-21,23H,6-12H2,1-3H3/t16?,20?,21?,23?,24-/m1/s1.

What are the key properties of 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde?

2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde has a molecular weight of 334.50 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13R)-13,17-dimethyl-2-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]acetaldehyde is sourced from PubChem (CID 143730690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).