[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate

C32H50O4S — CID 89403495

IUPAC[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate
SMILESC=C(C)[C@@H]1CC[C@]2(C(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(OS(C)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C32H50O4S/c1-20(2)22-12-17-32(21(3)33)19-18-30(7)23(27(22)32)10-11-25-29(6)15-14-26(36-37(9,34)35)28(4,5)24(29)13-16-31(25,30)8/h14,22-25,27H,1,10-13,15-19H2,2-9H3/t22-,23+,24-,25+,27+,29-,30+,31+,32+/m0/s1
InChIKeyBGBMOKDVDSHLKN-MOFGVCBJSA-N
MW530.82 g/mol
LogP7.70
Rot. Bonds4

About [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate

[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate (PubChem CID 89403495) has the molecular formula C32H50O4S and a molecular weight of 530.82 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate
PubChem CID89403495
Molecular FormulaC32H50O4S
Molecular Weight530.82 g/mol
Exact Mass530.34
IUPAC Name[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate
SMILESC=C(C)[C@@H]1CC[C@]2(C(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(OS(C)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C32H50O4S/c1-20(2)22-12-17-32(21(3)33)19-18-30(7)23(27(22)32)10-11-25-29(6)15-14-26(36-37(9,34)35)28(4,5)24(29)13-16-31(25,30)8/h14,22-25,27H,1,10-13,15-19H2,2-9H3/t22-,23+,24-,25+,27+,29-,30+,31+,32+/m0/s1
InChIKeyBGBMOKDVDSHLKN-MOFGVCBJSA-N
XLogP7.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.82
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate with MolForge

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Related Compounds

[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-methylsulfonyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl benzoate
CID 89398082
[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] trifluoromethanesulfonate
CID 142798032
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-hydroxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 54759387
phosphanyl (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90334183
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-aminophenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 171347035
1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-9-phosphanyloxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
CID 58110985
methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carbonochloridoyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 86666171
(1R,2R,5S,8R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
CID 171319583
potassium (1R,5aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 44655528
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162852762
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(3-aminophenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 171347519
(1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-9-(trifluoromethylsulfonyloxy)-2,3,4,5,6,7,7a,11,11b,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162620394

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate?
The IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate (CID 89403495) is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate.
What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate?
The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate is C=C(C)[C@@H]1CC[C@]2(C(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(OS(C)(=O)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate?
The InChIKey is BGBMOKDVDSHLKN-MOFGVCBJSA-N. The full InChI is InChI=1S/C32H50O4S/c1-20(2)22-12-17-32(21(3)33)19-18-30(7)23(27(22)32)10-11-25-29(6)15-14-26(36-37(9,34)35)28(4,5)24(29)13-16-31(25,30)8/h14,22-25,27H,1,10-13,15-19H2,2-9H3/t22-,23+,24-,25+,27+,29-,30+,31+,32+/m0/s1.
What are the key properties of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate?
[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate has a molecular weight of 530.82 g/mol, XLogP of 7.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-acetyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] methanesulfonate is sourced from PubChem (CID 89403495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).