(2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen

C37H72O3S — CID 167490459

IUPAC(2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen
SMILESC.CC.CC.CC.CC.CC12CC[C@H](O)CC1CCC1C2CC[C@]2(C)C(CCS(=O)(=O)c3ccccc3)CCCC12.[H][H]
InChIInChI=1S/C28H42O3S.4C2H6.CH4.H2/c1-27-17-14-26-24(12-11-21-19-22(29)13-16-28(21,26)2)25(27)10-6-7-20(27)15-18-32(30,31)23-8-4-3-5-9-23;4*1-2;;/h3-5,8-9,20-22,24-26,29H,6-7,10-19H2,1-2H3;4*1-2H3;1H4;1H/t20?,21?,22-,24?,25?,26?,27+,28?;;;;;;/m0....../s1
InChIKeyZCPMEELCVPGBDD-WGCFKYMKSA-N
MW597.05 g/mol
LogP11.25
Rot. Bonds4

About (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen

(2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen (PubChem CID 167490459) has the molecular formula C37H72O3S and a molecular weight of 597.05 g/mol. Its IUPAC name is (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen.

Molecular Properties

Compound Name(2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen
PubChem CID167490459
Molecular FormulaC37H72O3S
Molecular Weight597.05 g/mol
Exact Mass596.52
IUPAC Name(2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen
SMILESC.CC.CC.CC.CC.CC12CC[C@H](O)CC1CCC1C2CC[C@]2(C)C(CCS(=O)(=O)c3ccccc3)CCCC12.[H][H]
InChIInChI=1S/C28H42O3S.4C2H6.CH4.H2/c1-27-17-14-26-24(12-11-21-19-22(29)13-16-28(21,26)2)25(27)10-6-7-20(27)15-18-32(30,31)23-8-4-3-5-9-23;4*1-2;;/h3-5,8-9,20-22,24-26,29H,6-7,10-19H2,1-2H3;4*1-2H3;1H4;1H/t20?,21?,22-,24?,25?,26?,27+,28?;;;;;;/m0....../s1
InChIKeyZCPMEELCVPGBDD-WGCFKYMKSA-N
XLogP11.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen with MolForge

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Related Compounds

17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142333003
17-(4-hydroxy-4-phenylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142332453
17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3603882
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
(10S,13R)-17-(2-hydroxy-4-phenylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170098332
(17S)-17-(3-cyclopentylpropyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455217
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3R,8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101071552

Frequently Asked Questions

What is the IUPAC name of (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen?
The IUPAC name of (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen (CID 167490459) is (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen.
What is the SMILES notation for (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen?
The canonical SMILES for (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen is C.CC.CC.CC.CC.CC12CC[C@H](O)CC1CCC1C2CC[C@]2(C)C(CCS(=O)(=O)c3ccccc3)CCCC12.[H][H].
What is the InChIKey of (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen?
The InChIKey is ZCPMEELCVPGBDD-WGCFKYMKSA-N. The full InChI is InChI=1S/C28H42O3S.4C2H6.CH4.H2/c1-27-17-14-26-24(12-11-21-19-22(29)13-16-28(21,26)2)25(27)10-6-7-20(27)15-18-32(30,31)23-8-4-3-5-9-23;4*1-2;;/h3-5,8-9,20-22,24-26,29H,6-7,10-19H2,1-2H3;4*1-2H3;1H4;1H/t20?,21?,22-,24?,25?,26?,27+,28?;;;;;;/m0....../s1.
What are the key properties of (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen?
(2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen has a molecular weight of 597.05 g/mol, XLogP of 11.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6aR)-7-[2-(benzenesulfonyl)ethyl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol;ethane;methane;molecular hydrogen is sourced from PubChem (CID 167490459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).