4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol

C27H49NO — CID 143658974

About 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol

4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol (PubChem CID 143658974) has the molecular formula C27H49NO and a molecular weight of 403.70 g/mol. Its IUPAC name is 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol
• PubChem CID: 143658974
• Molecular Formula: C27H49NO
• Molecular Weight: 403.70 g/mol
• Exact Mass: 403.38
• IUPAC Name: 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol
• SMILES: C[C@]12CCCCC1CCC1C2CC[C@]2(C)C(CCCCNCCCCO)CCC12
• InChI: InChI=1S/C27H49NO/c1-26-16-5-3-9-21(26)11-13-23-24-14-12-22(27(24,2)17-15-25(23)26)10-4-6-18-28-19-7-8-20-29/h21-25,28-29H,3-20H2,1-2H3/t21?,22?,23?,24?,25?,26-,27+/m0/s1
• InChIKey: QJDSNJNZAFFSNG-LWEUULQHSA-N
• XLogP: 6.57
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.70
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol?

The IUPAC name of 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol (CID 143658974) is 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol.

What is the SMILES notation for 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol?

The canonical SMILES for 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol is C[C@]12CCCCC1CCC1C2CC[C@]2(C)C(CCCCNCCCCO)CCC12.

What is the InChIKey of 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol?

The InChIKey is QJDSNJNZAFFSNG-LWEUULQHSA-N. The full InChI is InChI=1S/C27H49NO/c1-26-16-5-3-9-21(26)11-13-23-24-14-12-22(27(24,2)17-15-25(23)26)10-4-6-18-28-19-7-8-20-29/h21-25,28-29H,3-20H2,1-2H3/t21?,22?,23?,24?,25?,26-,27+/m0/s1.

What are the key properties of 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol?

4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol has a molecular weight of 403.70 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol is sourced from PubChem (CID 143658974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).