[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate

C53H66O8 — CID 11445813

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate (PubChem CID 11445813) has the molecular formula C53H66O8 and a molecular weight of 831.10 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate
• PubChem CID: 11445813
• Molecular Formula: C53H66O8
• Molecular Weight: 831.10 g/mol
• Exact Mass: 830.48
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](COC(=O)c6ccccc6)[C@@H](OC(=O)c6ccccc6)[C@H]5OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C53H66O8/c1-34(2)16-15-17-35(3)42-26-27-43-41-25-24-39-32-40(28-30-52(39,4)44(41)29-31-53(42,43)5)58-51-47(61-50(56)38-22-13-8-14-23-38)46(60-49(55)37-20-11-7-12-21-37)45(59-51)33-57-48(54)36-18-9-6-10-19-36/h6-14,18-24,34-35,40-47,51H,15-17,25-33H2,1-5H3/t35-,40+,41+,42-,43+,44+,45-,46-,47-,51-,52+,53-/m1/s1
• InChIKey: KWQCKFIQHLPFQJ-QKDFNSANSA-N
• XLogP: 11.45
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.10
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate (CID 11445813) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](COC(=O)c6ccccc6)[C@@H](OC(=O)c6ccccc6)[C@H]5OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate?

The InChIKey is KWQCKFIQHLPFQJ-QKDFNSANSA-N. The full InChI is InChI=1S/C53H66O8/c1-34(2)16-15-17-35(3)42-26-27-43-41-25-24-39-32-40(28-30-52(39,4)44(41)29-31-53(42,43)5)58-51-47(61-50(56)38-22-13-8-14-23-38)46(60-49(55)37-20-11-7-12-21-37)45(59-51)33-57-48(54)36-18-9-6-10-19-36/h6-14,18-24,34-35,40-47,51H,15-17,25-33H2,1-5H3/t35-,40+,41+,42-,43+,44+,45-,46-,47-,51-,52+,53-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate has a molecular weight of 831.10 g/mol, XLogP of 11.45, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(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]oxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11445813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).