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

C36H56O5S — CID 134882290

IUPAC(1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol
SMILESCC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@]5(O)OO[C@H](CS(=O)(=O)c6ccccc6)C[C@@H]5C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C36H56O5S/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(40-41-36)23-42(38,39)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+/m0/s1
InChIKeyJOTLMHPLNPNKRB-DHUSPWPXSA-N
MW600.91 g/mol
LogP8.22
Rot. Bonds8

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

(1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol (PubChem CID 134882290) has the molecular formula C36H56O5S and a molecular weight of 600.91 g/mol. Its IUPAC name is (1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol.

Molecular Properties

Compound Name(1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol
PubChem CID134882290
Molecular FormulaC36H56O5S
Molecular Weight600.91 g/mol
Exact Mass600.38
IUPAC Name(1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol
SMILESCC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@]5(O)OO[C@H](CS(=O)(=O)c6ccccc6)C[C@@H]5C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C36H56O5S/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(40-41-36)23-42(38,39)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+/m0/s1
InChIKeyJOTLMHPLNPNKRB-DHUSPWPXSA-N
XLogP8.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2S,5R,6R,9S,10R,13S,15R,18R,20S)-18-(benzenesulfonylmethyl)-15-methoxy-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosane
CID 10817570
(1S,2S,5R,6R,9S,10R,13S,18R,20R)-18-(benzenesulfonylmethyl)-20-iodo-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dioxatetracyclo[11.8.0.02,10.05,9]henicosan-15-one
CID 10509118
methyl 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 10875924
(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 23253081
(3R,5S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-phenylethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 101118005
(5R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10791834
(4S,5R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 10578048
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-triphenylphosphanium
CID 10033002
[(2S,3R,5S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxyphenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methanesulfonate
CID 10721578
(4R,6R)-6-[2-(2-chlorophenyl)ethynyl]-2,16-dimethyl-15-(6-methylheptan-2-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 2748385
CID 10795461
CID 10795461

Frequently Asked Questions

What is the IUPAC name of (1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol?
The IUPAC name of (1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol (CID 134882290) is (1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol.
What is the SMILES notation for (1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol?
The canonical SMILES for (1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol is CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@]5(O)OO[C@H](CS(=O)(=O)c6ccccc6)C[C@@H]5C[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol?
The InChIKey is JOTLMHPLNPNKRB-DHUSPWPXSA-N. The full InChI is InChI=1S/C36H56O5S/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(40-41-36)23-42(38,39)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+/m0/s1.
What are the key properties of (1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol?
(1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol has a molecular weight of 600.91 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol is sourced from PubChem (CID 134882290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).