methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C33H52N2O4 — CID 170306038

About methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 170306038) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• PubChem CID: 170306038
• Molecular Formula: C33H52N2O4
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.39
• IUPAC Name: methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• SMILES: COC(=O)N1CCC2(CCN(C(=O)CCC(C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C2)C1
• InChI: InChI=1S/C33H52N2O4/c1-22(5-10-29(37)34-17-15-33(20-34)16-18-35(21-33)30(38)39-4)26-8-9-27-25-7-6-23-19-24(36)11-13-31(23,2)28(25)12-14-32(26,27)3/h6,22,24-28,36H,5,7-21H2,1-4H3/t22?,24-,25-,26+,27-,28-,31-,32+,33?/m0/s1
• InChIKey: FMAVWJAXICGULS-VDBWJEACSA-N
• XLogP: 6.03
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The IUPAC name of methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 170306038) is methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

What is the SMILES notation for methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The canonical SMILES for methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is COC(=O)N1CCC2(CCN(C(=O)CCC(C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C2)C1.

What is the InChIKey of methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The InChIKey is FMAVWJAXICGULS-VDBWJEACSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-22(5-10-29(37)34-17-15-33(20-34)16-18-35(21-33)30(38)39-4)26-8-9-27-25-7-6-23-19-24(36)11-13-31(23,2)28(25)12-14-32(26,27)3/h6,22,24-28,36H,5,7-21H2,1-4H3/t22?,24-,25-,26+,27-,28-,31-,32+,33?/m0/s1.

What are the key properties of methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 540.79 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 170306038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).