1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate

C55H70O7 — CID 102055313

About 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate

1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate (PubChem CID 102055313) has the molecular formula C55H70O7 and a molecular weight of 843.16 g/mol. Its IUPAC name is 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate.

Molecular Properties

• Compound Name: 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate
• PubChem CID: 102055313
• Molecular Formula: C55H70O7
• Molecular Weight: 843.16 g/mol
• Exact Mass: 842.51
• IUPAC Name: 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate
• SMILES: C=CCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)CCCCC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CC[C@H]([C@H](C)CCCC(C)C)[C@@]7(C)CC[C@@H]65)C4)cc3)cc2)cc1
• InChI: InChI=1S/C55H70O7/c1-7-35-59-43-22-15-39(16-23-43)40-17-24-45(25-18-40)62-53(58)41-19-26-44(27-20-41)60-51(56)13-8-9-14-52(57)61-46-31-33-54(5)42(36-46)21-28-47-49-30-29-48(38(4)12-10-11-37(2)3)55(49,6)34-32-50(47)54/h7,15-27,37-38,46-50H,1,8-14,28-36H2,2-6H3/t38-,46+,47+,48-,49+,50+,54+,55-/m1/s1
• InChIKey: LNDRYUIOFNBMQB-YZXBOXASSA-N
• XLogP: 13.56
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.16
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate?

The IUPAC name of 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate (CID 102055313) is 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate.

What is the SMILES notation for 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate?

The canonical SMILES for 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate is C=CCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)CCCCC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CC[C@H]([C@H](C)CCCC(C)C)[C@@]7(C)CC[C@@H]65)C4)cc3)cc2)cc1.

What is the InChIKey of 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate?

The InChIKey is LNDRYUIOFNBMQB-YZXBOXASSA-N. The full InChI is InChI=1S/C55H70O7/c1-7-35-59-43-22-15-39(16-23-43)40-17-24-45(25-18-40)62-53(58)41-19-26-44(27-20-41)60-51(56)13-8-9-14-52(57)61-46-31-33-54(5)42(36-46)21-28-47-49-30-29-48(38(4)12-10-11-37(2)3)55(49,6)34-32-50(47)54/h7,15-27,37-38,46-50H,1,8-14,28-36H2,2-6H3/t38-,46+,47+,48-,49+,50+,54+,55-/m1/s1.

What are the key properties of 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate?

1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate has a molecular weight of 843.16 g/mol, XLogP of 13.56, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-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] 6-O-[4-[4-(4-prop-2-enoxyphenyl)phenoxy]carbonylphenyl] hexanedioate is sourced from PubChem (CID 102055313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).