methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C27H47NO3 — CID 163720854

About methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 163720854) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 163720854
• Molecular Formula: C27H47NO3
• Molecular Weight: 433.68 g/mol
• Exact Mass: 433.36
• IUPAC Name: methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CCC(C)C1CCC2C3C(NCO)CC4CC(C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H47NO3/c1-17-10-12-26(3)19(14-17)15-23(28-16-29)25-21-8-7-20(18(2)6-9-24(30)31-5)27(21,4)13-11-22(25)26/h17-23,25,28-29H,6-16H2,1-5H3
• InChIKey: KRKYVLQJDFSUQP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.68
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 163720854) is methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)C1CCC2C3C(NCO)CC4CC(C)CCC4(C)C3CCC12C.

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

The InChIKey is KRKYVLQJDFSUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO3/c1-17-10-12-26(3)19(14-17)15-23(28-16-29)25-21-8-7-20(18(2)6-9-24(30)31-5)27(21,4)13-11-22(25)26/h17-23,25,28-29H,6-16H2,1-5H3.

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

methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 433.68 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 163720854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).