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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate

C51H72O7 — CID 102276062

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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate

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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate (PubChem CID 102276062) has the molecular formula C51H72O7 and a molecular weight of 797.13 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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate.

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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate
• PubChem CID: 102276062
• Molecular Formula: C51H72O7
• Molecular Weight: 797.13 g/mol
• Exact Mass: 796.53
• 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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate
• SMILES: COc1ccc(OC(=O)c2ccc(OC(=O)CCCCCCCCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2)cc1
• InChI: InChI=1S/C51H72O7/c1-35(2)14-13-15-36(3)44-28-29-45-43-27-20-38-34-42(30-32-50(38,4)46(43)31-33-51(44,45)5)57-48(53)17-12-10-8-7-9-11-16-47(52)56-40-21-18-37(19-22-40)49(54)58-41-25-23-39(55-6)24-26-41/h18-26,35-36,42-46H,7-17,27-34H2,1-6H3/t36-,42+,43+,44-,45+,46+,50+,51-/m1/s1
• InChIKey: AAGDCYVUSBJXAG-YOIKGTTMSA-N
• XLogP: 12.89
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.13
LogP ≤ 5	12.89
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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate?

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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate (CID 102276062) 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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate.

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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate?

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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate is COc1ccc(OC(=O)c2ccc(OC(=O)CCCCCCCCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate?

The InChIKey is AAGDCYVUSBJXAG-YOIKGTTMSA-N. The full InChI is InChI=1S/C51H72O7/c1-35(2)14-13-15-36(3)44-28-29-45-43-27-20-38-34-42(30-32-50(38,4)46(43)31-33-51(44,45)5)57-48(53)17-12-10-8-7-9-11-16-47(52)56-40-21-18-37(19-22-40)49(54)58-41-25-23-39(55-6)24-26-41/h18-26,35-36,42-46H,7-17,27-34H2,1-6H3/t36-,42+,43+,44-,45+,46+,50+,51-/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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate?

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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate has a molecular weight of 797.13 g/mol, XLogP of 12.89, 19 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] 10-O-[4-(4-methoxyphenoxy)carbonylphenyl] decanedioate is sourced from PubChem (CID 102276062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).