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

C37H56O6S — CID 18601520

IUPAC(3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C(C(O)C4OC(C)(C)OC4(C)C)S(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312
InChIInChI=1S/C37H56O6S/c1-22(31(44(39,40)24-12-10-9-11-13-24)30(38)32-33(2,3)43-34(4,5)42-32)26-14-15-27-25-20-29(41-8)37-21-23(37)16-19-36(37,7)28(25)17-18-35(26,27)6/h9-13,22-23,25-32,38H,14-21H2,1-8H3/t22-,23-,25-,26+,27-,28-,29+,30?,31?,32?,35+,36+,37-/m0/s1
InChIKeyUWYAXWZKGBMELL-PSOWKXKFSA-N
MW628.92 g/mol
LogP7.04
Rot. Bonds7

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

(3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol (PubChem CID 18601520) has the molecular formula C37H56O6S and a molecular weight of 628.92 g/mol. Its IUPAC name is (3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol.

Molecular Properties

Compound Name(3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol
PubChem CID18601520
Molecular FormulaC37H56O6S
Molecular Weight628.92 g/mol
Exact Mass628.38
IUPAC Name(3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol
SMILESCO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C(C(O)C4OC(C)(C)OC4(C)C)S(=O)(=O)c4ccccc4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312
InChIInChI=1S/C37H56O6S/c1-22(31(44(39,40)24-12-10-9-11-13-24)30(38)32-33(2,3)43-34(4,5)42-32)26-14-15-27-25-20-29(41-8)37-21-23(37)16-19-36(37,7)28(25)17-18-35(26,27)6/h9-13,22-23,25-32,38H,14-21H2,1-8H3/t22-,23-,25-,26+,27-,28-,29+,30?,31?,32?,35+,36+,37-/m0/s1
InChIKeyUWYAXWZKGBMELL-PSOWKXKFSA-N
XLogP7.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.92
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol?
The IUPAC name of (3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol (CID 18601520) is (3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol.
What is the SMILES notation for (3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol?
The canonical SMILES for (3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)C(C(O)C4OC(C)(C)OC4(C)C)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 (3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol?
The InChIKey is UWYAXWZKGBMELL-PSOWKXKFSA-N. The full InChI is InChI=1S/C37H56O6S/c1-22(31(44(39,40)24-12-10-9-11-13-24)30(38)32-33(2,3)43-34(4,5)42-32)26-14-15-27-25-20-29(41-8)37-21-23(37)16-19-36(37,7)28(25)17-18-35(26,27)6/h9-13,22-23,25-32,38H,14-21H2,1-8H3/t22-,23-,25-,26+,27-,28-,29+,30?,31?,32?,35+,36+,37-/m0/s1.
What are the key properties of (3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol?
(3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol has a molecular weight of 628.92 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(benzenesulfonyl)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-1-ol is sourced from PubChem (CID 18601520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).