methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C58H88N2O8 — CID 90970105

About methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 90970105) has the molecular formula C58H88N2O8 and a molecular weight of 941.35 g/mol. Its IUPAC name is methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-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-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 90970105
• Molecular Formula: C58H88N2O8
• Molecular Weight: 941.35 g/mol
• Exact Mass: 940.65
• IUPAC Name: methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-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)[C@H]1CCC2C3CCC4CC(N)CC[C@]4(C)C3CC(O)[C@@]21C.COC(=O)CCC(C)[C@H]1CCC2C3CCC4CC(N5C(=O)c6ccccc6C5=O)CC[C@]4(C)C3CC(O)[C@@]21C
• InChI: InChI=1S/C33H45NO5.C25H43NO3/c1-19(9-14-29(36)39-4)25-12-13-26-24-11-10-20-17-21(34-30(37)22-7-5-6-8-23(22)31(34)38)15-16-32(20,2)27(24)18-28(35)33(25,26)3;1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h5-8,19-21,24-28,35H,9-18H2,1-4H3;15-22,27H,5-14,26H2,1-4H3/t19?,20?,21?,24?,25-,26?,27?,28?,32+,33-;15?,16?,17?,18?,19-,20?,21?,22?,24+,25-/m11/s1
• InChIKey: XVWYQOREOBRMMU-DEFAVGFCSA-N
• XLogP: 10.40
• TPSA: 156.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.35
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-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-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 90970105) is methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-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-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-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-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-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)[C@H]1CCC2C3CCC4CC(N)CC[C@]4(C)C3CC(O)[C@@]21C.COC(=O)CCC(C)[C@H]1CCC2C3CCC4CC(N5C(=O)c6ccccc6C5=O)CC[C@]4(C)C3CC(O)[C@@]21C.

What is the InChIKey of methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-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 XVWYQOREOBRMMU-DEFAVGFCSA-N. The full InChI is InChI=1S/C33H45NO5.C25H43NO3/c1-19(9-14-29(36)39-4)25-12-13-26-24-11-10-20-17-21(34-30(37)22-7-5-6-8-23(22)31(34)38)15-16-32(20,2)27(24)18-28(35)33(25,26)3;1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h5-8,19-21,24-28,35H,9-18H2,1-4H3;15-22,27H,5-14,26H2,1-4H3/t19?,20?,21?,24?,25-,26?,27?,28?,32+,33-;15?,16?,17?,18?,19-,20?,21?,22?,24+,25-/m11/s1.

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

methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-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 941.35 g/mol, XLogP of 10.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(10S,13R,17R)-3-amino-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl 4-[(10S,13R,17R)-3-(1,3-dioxoisoindol-2-yl)-12-hydroxy-10,13-dimethyl-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 90970105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).