[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C32H54N2O7S — CID 162659903

IUPAC[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCCC(C)C)C(=O)NNS(C)(=O)=O
InChIInChI=1S/C32H54N2O7S/c1-18(2)10-9-11-21(29(38)33-34-42(8,39)40)27-23-16-25(37)28-30(5)14-13-24(36)19(3)22(30)12-15-31(28,6)32(23,7)17-26(27)41-20(4)35/h18-19,22-26,28,34,36-37H,9-17H2,1-8H3,(H,33,38)/b27-21-/t19-,22-,23-,24+,25+,26-,28-,30-,31-,32-/m0/s1
InChIKeyVDKKLRHFSHTIBY-VTDUFRGJSA-N
MW610.86 g/mol
LogP4.24
Rot. Bonds8

About [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 162659903) has the molecular formula C32H54N2O7S and a molecular weight of 610.86 g/mol. Its IUPAC name is [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID162659903
Molecular FormulaC32H54N2O7S
Molecular Weight610.86 g/mol
Exact Mass610.37
IUPAC Name[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCCC(C)C)C(=O)NNS(C)(=O)=O
InChIInChI=1S/C32H54N2O7S/c1-18(2)10-9-11-21(29(38)33-34-42(8,39)40)27-23-16-25(37)28-30(5)14-13-24(36)19(3)22(30)12-15-31(28,6)32(23,7)17-26(27)41-20(4)35/h18-19,22-26,28,34,36-37H,9-17H2,1-8H3,(H,33,38)/b27-21-/t19-,22-,23-,24+,25+,26-,28-,30-,31-,32-/m0/s1
InChIKeyVDKKLRHFSHTIBY-VTDUFRGJSA-N
XLogP4.24
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.86
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 162659903) is [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCCC(C)C)C(=O)NNS(C)(=O)=O.
What is the InChIKey of [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is VDKKLRHFSHTIBY-VTDUFRGJSA-N. The full InChI is InChI=1S/C32H54N2O7S/c1-18(2)10-9-11-21(29(38)33-34-42(8,39)40)27-23-16-25(37)28-30(5)14-13-24(36)19(3)22(30)12-15-31(28,6)32(23,7)17-26(27)41-20(4)35/h18-19,22-26,28,34,36-37H,9-17H2,1-8H3,(H,33,38)/b27-21-/t19-,22-,23-,24+,25+,26-,28-,30-,31-,32-/m0/s1.
What are the key properties of [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?
[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 610.86 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S,17Z)-3,11-dihydroxy-4,8,10,14-tetramethyl-17-[6-methyl-1-(2-methylsulfonylhydrazinyl)-1-oxoheptan-2-ylidene]-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 162659903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).