(2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol

C34H52O5S — CID 11973246

IUPAC(2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@@H]([C@H](CO)C(C)(C)O)S(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C34H52O5S/c1-21(30(28(20-35)31(2,3)36)40(37,38)23-10-8-7-9-11-23)25-12-13-26-24-18-29(39-6)34-19-22(34)14-17-33(34,5)27(24)15-16-32(25,26)4/h7-11,21-22,24-30,35-36H,12-20H2,1-6H3/t21-,22+,24-,25+,26-,27-,28-,29+,30-,32+,33+,34-/m0/s1
InChIKeyDJGFSSWYDRJKIW-AYAVYPDESA-N
MW572.85 g/mol
LogP6.13
Rot. Bonds8

About (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol

(2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol (PubChem CID 11973246) has the molecular formula C34H52O5S and a molecular weight of 572.85 g/mol. Its IUPAC name is (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol.

Molecular Properties

Compound Name(2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol
PubChem CID11973246
Molecular FormulaC34H52O5S
Molecular Weight572.85 g/mol
Exact Mass572.35
IUPAC Name(2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@@H]([C@H](CO)C(C)(C)O)S(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
InChIInChI=1S/C34H52O5S/c1-21(30(28(20-35)31(2,3)36)40(37,38)23-10-8-7-9-11-23)25-12-13-26-24-18-29(39-6)34-19-22(34)14-17-33(34,5)27(24)15-16-32(25,26)4/h7-11,21-22,24-30,35-36H,12-20H2,1-6H3/t21-,22+,24-,25+,26-,27-,28-,29+,30-,32+,33+,34-/m0/s1
InChIKeyDJGFSSWYDRJKIW-AYAVYPDESA-N
XLogP6.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.85
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol with MolForge

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Related Compounds

(3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54203682
(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
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67192405
(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69245379
(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
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-7,7,7-trifluoro-5-hydroxyheptan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 124188344
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-7,7,7-trifluoro-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 124188361
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 131981458
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451637

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol?
The IUPAC name of (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol (CID 11973246) is (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol.
What is the SMILES notation for (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol?
The canonical SMILES for (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@@H]([C@H](CO)C(C)(C)O)S(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312.
What is the InChIKey of (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol?
The InChIKey is DJGFSSWYDRJKIW-AYAVYPDESA-N. The full InChI is InChI=1S/C34H52O5S/c1-21(30(28(20-35)31(2,3)36)40(37,38)23-10-8-7-9-11-23)25-12-13-26-24-18-29(39-6)34-19-22(34)14-17-33(34,5)27(24)15-16-32(25,26)4/h7-11,21-22,24-30,35-36H,12-20H2,1-6H3/t21-,22+,24-,25+,26-,27-,28-,29+,30-,32+,33+,34-/m0/s1.
What are the key properties of (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol?
(2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol has a molecular weight of 572.85 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2S)-1-(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]propyl]-3-methylbutane-1,3-diol is sourced from PubChem (CID 11973246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).