(2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol

C35H52O4S — CID 11973345

IUPAC(2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol
SMILESC=C(C(C)C)C([C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H52O4S/c1-21(2)22(3)32(40(37,38)25-11-9-8-10-12-25)31(36)23(4)27-13-14-28-26-19-30(39-7)35-20-24(35)15-18-34(35,6)29(26)16-17-33(27,28)5/h8-12,21,23-24,26-32,36H,3,13-20H2,1-2,4-7H3/t23-,24+,26-,27+,28-,29-,30+,31+,32?,33+,34+,35-/m0/s1
InChIKeyVLRZBFRFUOFEBI-WLISPXFSSA-N
MW568.86 g/mol
LogP7.32
Rot. Bonds8

About (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol

(2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol (PubChem CID 11973345) has the molecular formula C35H52O4S and a molecular weight of 568.86 g/mol. Its IUPAC name is (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol.

Molecular Properties

Compound Name(2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol
PubChem CID11973345
Molecular FormulaC35H52O4S
Molecular Weight568.86 g/mol
Exact Mass568.36
IUPAC Name(2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol
SMILESC=C(C(C)C)C([C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H52O4S/c1-21(2)22(3)32(40(37,38)25-11-9-8-10-12-25)31(36)23(4)27-13-14-28-26-19-30(39-7)35-20-24(35)15-18-34(35,6)29(26)16-17-33(27,28)5/h8-12,21,23-24,26-32,36H,3,13-20H2,1-2,4-7H3/t23-,24+,26-,27+,28-,29-,30+,31+,32?,33+,34+,35-/m0/s1
InChIKeyVLRZBFRFUOFEBI-WLISPXFSSA-N
XLogP7.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.86
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol with MolForge

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Related Compounds

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 4-methylbenzenesulfonate
CID 122179229
(6S)-4-(benzenesulfonyl)-1,1,1-trifluoro-6-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(trifluoromethyl)heptane-2,5-diol
CID 57027897
(3R,6S)-4-(benzenesulfonyl)-1,1,1-trifluoro-6-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-(trifluoromethyl)heptane-2,5-diol
CID 57108108
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70626953
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70626954
(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70626955
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70627238
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70627240
(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70627242
(3S,5S,8R,9R,10S,13S,14S)-3-[benzenesulfonyl(fluoro)methyl]-13-methyl-17-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89508298
(3R,5S,8R,9R,10S,13S,14S)-3-[benzenesulfonyl(fluoro)methyl]-13-methyl-17-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89508299
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-7,7,7-trifluoro-5-hydroxyheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 124188312

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol?
The IUPAC name of (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol (CID 11973345) is (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol.
What is the SMILES notation for (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol?
The canonical SMILES for (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol is C=C(C(C)C)C([C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol?
The InChIKey is VLRZBFRFUOFEBI-WLISPXFSSA-N. The full InChI is InChI=1S/C35H52O4S/c1-21(2)22(3)32(40(37,38)25-11-9-8-10-12-25)31(36)23(4)27-13-14-28-26-19-30(39-7)35-20-24(35)15-18-34(35,6)29(26)16-17-33(27,28)5/h8-12,21,23-24,26-32,36H,3,13-20H2,1-2,4-7H3/t23-,24+,26-,27+,28-,29-,30+,31+,32?,33+,34+,35-/m0/s1.
What are the key properties of (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol?
(2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol has a molecular weight of 568.86 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-(benzenesulfonyl)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-6-methyl-5-methylideneheptan-3-ol is sourced from PubChem (CID 11973345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).