[(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C51H62O6 — CID 57395417

IUPAC[(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(C)=C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](OC(=O)c4ccccc4)C=C4[C@@H](CC[C@H](OC(=O)c5ccccc5)C4(C)C)[C@]3(C)CC[C@]12C)OC(=O)c1ccccc1
InChIInChI=1S/C51H62O6/c1-33(2)30-38(55-45(52)35-18-12-9-13-19-35)31-34(3)39-26-27-51(8)44-42(56-46(53)36-20-14-10-15-21-36)32-41-40(49(44,6)28-29-50(39,51)7)24-25-43(48(41,4)5)57-47(54)37-22-16-11-17-23-37/h9-23,30,32,34,38-40,42-44H,24-29,31H2,1-8H3/t34-,38+,39-,40-,42+,43+,44-,49+,50-,51+/m1/s1
InChIKeyCBPYGZZVJLABTM-MXHWHTTGSA-N
MW771.05 g/mol
LogP11.87
Rot. Bonds10

About [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 57395417) has the molecular formula C51H62O6 and a molecular weight of 771.05 g/mol. Its IUPAC name is [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID57395417
Molecular FormulaC51H62O6
Molecular Weight771.05 g/mol
Exact Mass770.45
IUPAC Name[(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(C)=C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](OC(=O)c4ccccc4)C=C4[C@@H](CC[C@H](OC(=O)c5ccccc5)C4(C)C)[C@]3(C)CC[C@]12C)OC(=O)c1ccccc1
InChIInChI=1S/C51H62O6/c1-33(2)30-38(55-45(52)35-18-12-9-13-19-35)31-34(3)39-26-27-51(8)44-42(56-46(53)36-20-14-10-15-21-36)32-41-40(49(44,6)28-29-50(39,51)7)24-25-43(48(41,4)5)57-47(54)37-22-16-11-17-23-37/h9-23,30,32,34,38-40,42-44H,24-29,31H2,1-8H3/t34-,38+,39-,40-,42+,43+,44-,49+,50-,51+/m1/s1
InChIKeyCBPYGZZVJLABTM-MXHWHTTGSA-N
XLogP11.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.05
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 57395417) is [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(C)=C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](OC(=O)c4ccccc4)C=C4[C@@H](CC[C@H](OC(=O)c5ccccc5)C4(C)C)[C@]3(C)CC[C@]12C)OC(=O)c1ccccc1.
What is the InChIKey of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is CBPYGZZVJLABTM-MXHWHTTGSA-N. The full InChI is InChI=1S/C51H62O6/c1-33(2)30-38(55-45(52)35-18-12-9-13-19-35)31-34(3)39-26-27-51(8)44-42(56-46(53)36-20-14-10-15-21-36)32-41-40(49(44,6)28-29-50(39,51)7)24-25-43(48(41,4)5)57-47(54)37-22-16-11-17-23-37/h9-23,30,32,34,38-40,42-44H,24-29,31H2,1-8H3/t34-,38+,39-,40-,42+,43+,44-,49+,50-,51+/m1/s1.
What are the key properties of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 771.05 g/mol, XLogP of 11.87, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-benzoyloxy-17-[(2R,4R)-4-benzoyloxy-6-methylhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 57395417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).