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

C45H58Cl2O5 — CID 53320507

IUPAC[(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate
SMILESCO[C@H]1C=C2[C@@H](CC[C@H](OC(=O)c3ccc(Cl)cc3)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc(Cl)cc4)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C45H58Cl2O5/c1-27(2)24-33(51-40(48)29-10-14-31(46)15-11-29)25-28(3)34-20-21-45(8)39-37(50-9)26-36-35(43(39,6)22-23-44(34,45)7)18-19-38(42(36,4)5)52-41(49)30-12-16-32(47)17-13-30/h10-17,24,26,28,33-35,37-39H,18-23,25H2,1-9H3/t28-,33+,34-,35-,37+,38+,39-,43+,44-,45+/m1/s1
InChIKeyZHSMTCYBAFZWCQ-NFFVQEDESA-N
MW749.86 g/mol
LogP11.97
Rot. Bonds9

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

[(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate (PubChem CID 53320507) has the molecular formula C45H58Cl2O5 and a molecular weight of 749.86 g/mol. Its IUPAC name is [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate
PubChem CID53320507
Molecular FormulaC45H58Cl2O5
Molecular Weight749.86 g/mol
Exact Mass748.37
IUPAC Name[(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate
SMILESCO[C@H]1C=C2[C@@H](CC[C@H](OC(=O)c3ccc(Cl)cc3)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc(Cl)cc4)CC[C@@]3(C)[C@H]12
InChIInChI=1S/C45H58Cl2O5/c1-27(2)24-33(51-40(48)29-10-14-31(46)15-11-29)25-28(3)34-20-21-45(8)39-37(50-9)26-36-35(43(39,6)22-23-44(34,45)7)18-19-38(42(36,4)5)52-41(49)30-12-16-32(47)17-13-30/h10-17,24,26,28,33-35,37-39H,18-23,25H2,1-9H3/t28-,33+,34-,35-,37+,38+,39-,43+,44-,45+/m1/s1
InChIKeyZHSMTCYBAFZWCQ-NFFVQEDESA-N
XLogP11.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.86
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate?
The IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate (CID 53320507) is [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate is CO[C@H]1C=C2[C@@H](CC[C@H](OC(=O)c3ccc(Cl)cc3)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc(Cl)cc4)CC[C@@]3(C)[C@H]12.
What is the InChIKey of [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate?
The InChIKey is ZHSMTCYBAFZWCQ-NFFVQEDESA-N. The full InChI is InChI=1S/C45H58Cl2O5/c1-27(2)24-33(51-40(48)29-10-14-31(46)15-11-29)25-28(3)34-20-21-45(8)39-37(50-9)26-36-35(43(39,6)22-23-44(34,45)7)18-19-38(42(36,4)5)52-41(49)30-12-16-32(47)17-13-30/h10-17,24,26,28,33-35,37-39H,18-23,25H2,1-9H3/t28-,33+,34-,35-,37+,38+,39-,43+,44-,45+/m1/s1.
What are the key properties of [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate?
[(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate has a molecular weight of 749.86 g/mol, XLogP of 11.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R,4R)-4-(4-chlorobenzoyl)oxy-6-methylhept-5-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 53320507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).