(1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol

C36H56O3S — CID 10507247

IUPAC(1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@]5(O)OO[C@H](CSc6ccccc6)C[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H56O3S/c1-24(2)10-9-11-25(3)31-16-17-32-30-15-14-26-22-36(37)27(21-35(26,5)33(30)18-19-34(31,32)4)20-28(38-39-36)23-40-29-12-7-6-8-13-29/h6-8,12-13,24-28,30-33,37H,9-11,14-23H2,1-5H3/t25-,26+,27-,28+,30+,31-,32+,33+,34-,35+,36-/m1/s1
InChIKeyFBDJLUJOVXTLTK-DEQUBPKNSA-N
MW568.91 g/mol
LogP9.54
Rot. Bonds8

About (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol

(1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol (PubChem CID 10507247) has the molecular formula C36H56O3S and a molecular weight of 568.91 g/mol. Its IUPAC name is (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol.

Molecular Properties

Compound Name(1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol
PubChem CID10507247
Molecular FormulaC36H56O3S
Molecular Weight568.91 g/mol
Exact Mass568.40
IUPAC Name(1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@]5(O)OO[C@H](CSc6ccccc6)C[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H56O3S/c1-24(2)10-9-11-25(3)31-16-17-32-30-15-14-26-22-36(37)27(21-35(26,5)33(30)18-19-34(31,32)4)20-28(38-39-36)23-40-29-12-7-6-8-13-29/h6-8,12-13,24-28,30-33,37H,9-11,14-23H2,1-5H3/t25-,26+,27-,28+,30+,31-,32+,33+,34-,35+,36-/m1/s1
InChIKeyFBDJLUJOVXTLTK-DEQUBPKNSA-N
XLogP9.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol with MolForge

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Related Compounds

(3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 23519598
(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
(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,9S,10S,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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 134451653
(3S,5S,8R,9S,10S,13S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-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 134451732
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-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 134451737
17-[2-(benzenesulfinyl)-5,5,5-trifluoro-4-hydroxypentyl]-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 134451753
(3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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 134451783
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-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 134451790
(3S,5R,8S,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]phenanthrene-3,11-diol
CID 134451820
(3S,8S)-17-[2-(benzenesulfonyl)ethyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol
CID 134451822

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol?
The IUPAC name of (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol (CID 10507247) is (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol.
What is the SMILES notation for (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol?
The canonical SMILES for (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@]5(O)OO[C@H](CSc6ccccc6)C[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol?
The InChIKey is FBDJLUJOVXTLTK-DEQUBPKNSA-N. The full InChI is InChI=1S/C36H56O3S/c1-24(2)10-9-11-25(3)31-16-17-32-30-15-14-26-22-36(37)27(21-35(26,5)33(30)18-19-34(31,32)4)20-28(38-39-36)23-40-29-12-7-6-8-13-29/h6-8,12-13,24-28,30-33,37H,9-11,14-23H2,1-5H3/t25-,26+,27-,28+,30+,31-,32+,33+,34-,35+,36-/m1/s1.
What are the key properties of (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol?
(1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol has a molecular weight of 568.91 g/mol, XLogP of 9.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9S,10R,13S,15R,18S,20S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-18-(phenylsulfanylmethyl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol is sourced from PubChem (CID 10507247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).