(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane

C32H52O5S2 — CID 158581829

IUPAC(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane
SMILESC.C.C.C.C=C(C)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(S(C)(=O)=O)cc3)OC[C@@]21C.S
InChIInChI=1S/C28H34O5S.4CH4.H2S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(33-16-27(24,28)3)18-5-9-21(10-6-18)34(4,31)32;;;;;/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3;4*1H4;1H2/t23?,24?,26-,27-,28+;;;;;/m0...../s1
InChIKeyHTINOKBKDYNNNM-CHWGORICSA-N
MW580.90 g/mol
LogP7.54
Rot. Bonds3

About (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane

(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane (PubChem CID 158581829) has the molecular formula C32H52O5S2 and a molecular weight of 580.90 g/mol. Its IUPAC name is (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane.

Molecular Properties

Compound Name(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane
PubChem CID158581829
Molecular FormulaC32H52O5S2
Molecular Weight580.90 g/mol
Exact Mass580.33
IUPAC Name(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane
SMILESC.C.C.C.C=C(C)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(S(C)(=O)=O)cc3)OC[C@@]21C.S
InChIInChI=1S/C28H34O5S.4CH4.H2S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(33-16-27(24,28)3)18-5-9-21(10-6-18)34(4,31)32;;;;;/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3;4*1H4;1H2/t23?,24?,26-,27-,28+;;;;;/m0...../s1
InChIKeyHTINOKBKDYNNNM-CHWGORICSA-N
XLogP7.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane with MolForge

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Related Compounds

(1S,2S,5R,6R,9R)-9-(4-methoxyphenyl)-6-methyl-3'-methylidenespiro[8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-diene-5,2'-oxolane]-14-one
CID 45271616
(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
CID 45267360
(17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90393058
(1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
CID 45270774
17-acetyl-11-(4-aminophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 85448960
(13S,17S)-17-hydroxy-11-[4-[(E)-hydroxyiminomethyl]phenyl]-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10281458
(8S,11R,13S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138642914
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 129307047
(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;methane
CID 158784137
(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50908074
4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 87338420
4-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 123255624

Frequently Asked Questions

What is the IUPAC name of (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane?
The IUPAC name of (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane (CID 158581829) is (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane.
What is the SMILES notation for (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane?
The canonical SMILES for (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane is C.C.C.C.C=C(C)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(S(C)(=O)=O)cc3)OC[C@@]21C.S.
What is the InChIKey of (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane?
The InChIKey is HTINOKBKDYNNNM-CHWGORICSA-N. The full InChI is InChI=1S/C28H34O5S.4CH4.H2S/c1-17(2)28(30)14-13-24-23-11-7-19-15-20(29)8-12-22(19)25(23)26(33-16-27(24,28)3)18-5-9-21(10-6-18)34(4,31)32;;;;;/h5-6,9-10,15,23-24,26,30H,1,7-8,11-14,16H2,2-4H3;4*1H4;1H2/t23?,24?,26-,27-,28+;;;;;/m0...../s1.
What are the key properties of (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane?
(5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane has a molecular weight of 580.90 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9S)-5-hydroxy-6-methyl-9-(4-methylsulfonylphenyl)-5-prop-1-en-2-yl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one;methane;sulfane is sourced from PubChem (CID 158581829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).