[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

C49H66Cl2O6 — CID 155510366

IUPAC[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)/C=C/c1ccc(Cl)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4ccc(Cl)cc4)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C49H66Cl2O6/c1-44(2,55-9)26-10-27-49(8,54)36-23-29-48(7)43(36)37(56-41(52)21-15-32-11-17-34(50)18-12-32)31-39-46(5)28-25-40(45(3,4)38(46)24-30-47(39,48)6)57-42(53)22-16-33-13-19-35(51)20-14-33/h11-22,36-40,43,54H,10,23-31H2,1-9H3/b21-15+,22-16+/t36-,37+,38-,39+,40-,43-,46-,47+,48+,49+/m0/s1
InChIKeyMQDRPGFCZYDIFG-ZOGIYFMWSA-N
MW821.97 g/mol
LogP12.18
Rot. Bonds12

About [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate

[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 155510366) has the molecular formula C49H66Cl2O6 and a molecular weight of 821.97 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID155510366
Molecular FormulaC49H66Cl2O6
Molecular Weight821.97 g/mol
Exact Mass820.42
IUPAC Name[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCOC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)/C=C/c1ccc(Cl)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4ccc(Cl)cc4)C(C)(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C49H66Cl2O6/c1-44(2,55-9)26-10-27-49(8,54)36-23-29-48(7)43(36)37(56-41(52)21-15-32-11-17-34(50)18-12-32)31-39-46(5)28-25-40(45(3,4)38(46)24-30-47(39,48)6)57-42(53)22-16-33-13-19-35(51)20-14-33/h11-22,36-40,43,54H,10,23-31H2,1-9H3/b21-15+,22-16+/t36-,37+,38-,39+,40-,43-,46-,47+,48+,49+/m0/s1
InChIKeyMQDRPGFCZYDIFG-ZOGIYFMWSA-N
XLogP12.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.97
LogP ≤ 512.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 155510366) is [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)/C=C/c1ccc(Cl)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4ccc(Cl)cc4)C(C)(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is MQDRPGFCZYDIFG-ZOGIYFMWSA-N. The full InChI is InChI=1S/C49H66Cl2O6/c1-44(2,55-9)26-10-27-49(8,54)36-23-29-48(7)43(36)37(56-41(52)21-15-32-11-17-34(50)18-12-32)31-39-46(5)28-25-40(45(3,4)38(46)24-30-47(39,48)6)57-42(53)22-16-33-13-19-35(51)20-14-33/h11-22,36-40,43,54H,10,23-31H2,1-9H3/b21-15+,22-16+/t36-,37+,38-,39+,40-,43-,46-,47+,48+,49+/m0/s1.
What are the key properties of [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 821.97 g/mol, XLogP of 12.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxy-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 155510366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).