1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

C36H61NO5 — CID 23726241

About 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate (PubChem CID 23726241) has the molecular formula C36H61NO5 and a molecular weight of 587.89 g/mol. Its IUPAC name is 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
• PubChem CID: 23726241
• Molecular Formula: C36H61NO5
• Molecular Weight: 587.89 g/mol
• Exact Mass: 587.45
• IUPAC Name: 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)OCC(O)CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C36H61NO5/c1-24(2)9-8-10-25(3)30-13-14-31-29-12-11-26-21-28(17-19-35(26,4)32(29)18-20-36(30,31)5)42-34(40)16-15-33(39)41-23-27(38)22-37(6)7/h11,24-25,27-32,38H,8-10,12-23H2,1-7H3/t25-,27?,28+,29+,30-,31+,32+,35+,36-/m1/s1
• InChIKey: WVAWCUDXJLDZSH-PEHMJIIVSA-N
• XLogP: 7.19
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.89
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?

The IUPAC name of 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate (CID 23726241) is 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate.

What is the SMILES notation for 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?

The canonical SMILES for 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)OCC(O)CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?

The InChIKey is WVAWCUDXJLDZSH-PEHMJIIVSA-N. The full InChI is InChI=1S/C36H61NO5/c1-24(2)9-8-10-25(3)30-13-14-31-29-12-11-26-21-28(17-19-35(26,4)32(29)18-20-36(30,31)5)42-34(40)16-15-33(39)41-23-27(38)22-37(6)7/h11,24-25,27-32,38H,8-10,12-23H2,1-7H3/t25-,27?,28+,29+,30-,31+,32+,35+,36-/m1/s1.

What are the key properties of 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?

1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate has a molecular weight of 587.89 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-(dimethylamino)-2-hydroxypropyl] 4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate is sourced from PubChem (CID 23726241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).