(1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol

C32H50O3S — CID 10673386

IUPAC(1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)OO[C@H](CSc5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O3S/c1-22(2)10-9-11-23(3)27-14-15-28-26-16-19-32(33)31(5,29(26)17-18-30(27,28)4)20-24(34-35-32)21-36-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-29,33H,9-11,14-21H2,1-5H3/t23-,24+,26+,27-,28+,29+,30-,31-,32-/m1/s1
InChIKeyFILBBAADQMLVCI-ZLZYGBGPSA-N
MW514.82 g/mol
LogP8.51
Rot. Bonds8

About (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol

(1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol (PubChem CID 10673386) has the molecular formula C32H50O3S and a molecular weight of 514.82 g/mol. Its IUPAC name is (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol.

Molecular Properties

Compound Name(1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol
PubChem CID10673386
Molecular FormulaC32H50O3S
Molecular Weight514.82 g/mol
Exact Mass514.35
IUPAC Name(1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)OO[C@H](CSc5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O3S/c1-22(2)10-9-11-23(3)27-14-15-28-26-16-19-32(33)31(5,29(26)17-18-30(27,28)4)20-24(34-35-32)21-36-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-29,33H,9-11,14-21H2,1-5H3/t23-,24+,26+,27-,28+,29+,30-,31-,32-/m1/s1
InChIKeyFILBBAADQMLVCI-ZLZYGBGPSA-N
XLogP8.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.82
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-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,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
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-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 134452046
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxy-7,7-dimethyloctan-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 134452048

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol?
The IUPAC name of (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol (CID 10673386) is (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol.
What is the SMILES notation for (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol?
The canonical SMILES for (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)OO[C@H](CSc5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol?
The InChIKey is FILBBAADQMLVCI-ZLZYGBGPSA-N. The full InChI is InChI=1S/C32H50O3S/c1-22(2)10-9-11-23(3)27-14-15-28-26-16-19-32(33)31(5,29(26)17-18-30(27,28)4)20-24(34-35-32)21-36-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-29,33H,9-11,14-21H2,1-5H3/t23-,24+,26+,27-,28+,29+,30-,31-,32-/m1/s1.
What are the key properties of (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol?
(1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol has a molecular weight of 514.82 g/mol, XLogP of 8.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-4-(phenylsulfanylmethyl)-5,6-dioxatetracyclo[8.7.0.02,7.011,15]heptadecan-7-ol is sourced from PubChem (CID 10673386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).