dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate

C58H90O12 — CID 158563888

About dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate

dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate (PubChem CID 158563888) has the molecular formula C58H90O12 and a molecular weight of 979.35 g/mol. Its IUPAC name is dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
• PubChem CID: 158563888
• Molecular Formula: C58H90O12
• Molecular Weight: 979.35 g/mol
• Exact Mass: 978.64
• IUPAC Name: dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
• SMILES: CC[C@H]1C(=O)C2C3CCC([C@H](C)CC(C(=O)OC)C(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)CC12.CC[C@H]1C(O)C2C3CCC([C@H](C)CC(C(=O)OC)C(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)CC12
• InChI: InChI=1S/C29H46O6.C29H44O6/c2*1-7-18-23-15-17(30)10-12-29(23,4)22-11-13-28(3)20(8-9-21(28)24(22)25(18)31)16(2)14-19(26(32)34-5)27(33)35-6/h16,18-25,31H,7-15H2,1-6H3;16,18-24H,7-15H2,1-6H3/t16-,18-,20?,21?,22?,23?,24?,25?,28-,29-;16-,18-,20?,21?,22?,23?,24?,28-,29-/m11/s1
• InChIKey: HRFPDHRDVJDBPY-YBZDFMMCSA-N
• XLogP: 9.83
• TPSA: 176.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.35
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The IUPAC name of dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate (CID 158563888) is dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate.

What is the SMILES notation for dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The canonical SMILES for dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate is CC[C@H]1C(=O)C2C3CCC([C@H](C)CC(C(=O)OC)C(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)CC12.CC[C@H]1C(O)C2C3CCC([C@H](C)CC(C(=O)OC)C(=O)OC)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)CC12.

What is the InChIKey of dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

The InChIKey is HRFPDHRDVJDBPY-YBZDFMMCSA-N. The full InChI is InChI=1S/C29H46O6.C29H44O6/c2*1-7-18-23-15-17(30)10-12-29(23,4)22-11-13-28(3)20(8-9-21(28)24(22)25(18)31)16(2)14-19(26(32)34-5)27(33)35-6/h16,18-25,31H,7-15H2,1-6H3;16,18-24H,7-15H2,1-6H3/t16-,18-,20?,21?,22?,23?,24?,25?,28-,29-;16-,18-,20?,21?,22?,23?,24?,28-,29-/m11/s1.

What are the key properties of dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate?

dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate has a molecular weight of 979.35 g/mol, XLogP of 9.83, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(2R)-2-[(6R,10S,13R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioate;dimethyl 2-[(2R)-2-[(6R,7S,10S,13R)-6-ethyl-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate is sourced from PubChem (CID 158563888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).