methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate

C31H53NO6 — CID 145165056

About methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate

methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate (PubChem CID 145165056) has the molecular formula C31H53NO6 and a molecular weight of 535.77 g/mol. Its IUPAC name is methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate
• PubChem CID: 145165056
• Molecular Formula: C31H53NO6
• Molecular Weight: 535.77 g/mol
• Exact Mass: 535.39
• IUPAC Name: methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate
• SMILES: CC[C@H]1[C@@H](O)[C@H]2C3CC[C@H]([C@H](C)CCOC(=O)NCCCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C31H53NO6/c1-6-21-25-18-20(33)11-14-31(25,4)24-12-15-30(3)22(9-10-23(30)27(24)28(21)35)19(2)13-17-38-29(36)32-16-7-8-26(34)37-5/h19-25,27-28,33,35H,6-18H2,1-5H3,(H,32,36)/t19-,20-,21-,22-,23?,24?,25+,27+,28-,30-,31-/m1/s1
• InChIKey: APSFDAMKNWRSAA-KDQNLUTDSA-N
• XLogP: 5.32
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.77
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate (CID 145165056) is methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate.

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

The canonical SMILES for methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate is CC[C@H]1[C@@H](O)[C@H]2C3CC[C@H]([C@H](C)CCOC(=O)NCCCC(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.

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

The InChIKey is APSFDAMKNWRSAA-KDQNLUTDSA-N. The full InChI is InChI=1S/C31H53NO6/c1-6-21-25-18-20(33)11-14-31(25,4)24-12-15-30(3)22(9-10-23(30)27(24)28(21)35)19(2)13-17-38-29(36)32-16-7-8-26(34)37-5/h19-25,27-28,33,35H,6-18H2,1-5H3,(H,32,36)/t19-,20-,21-,22-,23?,24?,25+,27+,28-,30-,31-/m1/s1.

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

methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate has a molecular weight of 535.77 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate is sourced from PubChem (CID 145165056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).