3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate

C32H48O4S — CID 24984563

IUPAC3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H]2C(=O)CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)/C=C/CC(C)C)CC[C@@H]32)cc1
InChIInChI=1S/C32H48O4S/c1-22(2)8-6-9-24(4)29-16-17-30-27-15-18-31(33)28(26(27)19-20-32(29,30)5)10-7-21-36-37(34,35)25-13-11-23(3)12-14-25/h6,9,11-14,22,24,26-30H,7-8,10,15-21H2,1-5H3/b9-6+/t24-,26-,27+,28-,29+,30-,32+/m0/s1
InChIKeyYUKFDHYKGYHZFN-FFGGPHKZSA-N
MW528.80 g/mol
LogP7.76
Rot. Bonds10

About 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate

3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate (PubChem CID 24984563) has the molecular formula C32H48O4S and a molecular weight of 528.80 g/mol. Its IUPAC name is 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate
PubChem CID24984563
Molecular FormulaC32H48O4S
Molecular Weight528.80 g/mol
Exact Mass528.33
IUPAC Name3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC[C@@H]2C(=O)CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)/C=C/CC(C)C)CC[C@@H]32)cc1
InChIInChI=1S/C32H48O4S/c1-22(2)8-6-9-24(4)29-16-17-30-27-15-18-31(33)28(26(27)19-20-32(29,30)5)10-7-21-36-37(34,35)25-13-11-23(3)12-14-25/h6,9,11-14,22,24,26-30H,7-8,10,15-21H2,1-5H3/b9-6+/t24-,26-,27+,28-,29+,30-,32+/m0/s1
InChIKeyYUKFDHYKGYHZFN-FFGGPHKZSA-N
XLogP7.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentyl 4-methylbenzenesulfonate
CID 168664875
[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate
CID 91580953
(10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156528639
[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate
CID 162761261
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262037
[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163057479
(3S,3aS,5aS,6R,9aR,9bS)-3-hydroxy-3a-methyl-6-(3-oxobutyl)-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 21119233
[(2S)-2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
CID 56632608
2-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]ethyl 4-methylbenzenesulfonate
CID 3896627
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 45044216
[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 21140217
[(3R,5S,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125034244

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate (CID 24984563) is 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC[C@@H]2C(=O)CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)/C=C/CC(C)C)CC[C@@H]32)cc1.
What is the InChIKey of 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is YUKFDHYKGYHZFN-FFGGPHKZSA-N. The full InChI is InChI=1S/C32H48O4S/c1-22(2)8-6-9-24(4)29-16-17-30-27-15-18-31(33)28(26(27)19-20-32(29,30)5)10-7-21-36-37(34,35)25-13-11-23(3)12-14-25/h6,9,11-14,22,24,26-30H,7-8,10,15-21H2,1-5H3/b9-6+/t24-,26-,27+,28-,29+,30-,32+/m0/s1.
What are the key properties of 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate?
3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 528.80 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,3aR,5aS,6S,9aR,9bS)-3a-methyl-3-[(E,2S)-6-methylhept-3-en-2-yl]-7-oxo-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 24984563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).