(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

C37H58O5S — CID 10817570

IUPAC(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
SMILESCO[C@@]12C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@H]1C[C@H](CS(=O)(=O)c1ccccc1)OO2
InChIInChI=1S/C37H58O5S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27-23-37(40-6)28(22-36(27,5)34(31)19-20-35(32,33)4)21-29(41-42-37)24-43(38,39)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29-,31+,32-,33+,34+,35-,36+,37-/m1/s1
InChIKeyGLQODLZAIYCHBB-QPYADNFMSA-N
MW614.93 g/mol
LogP8.87
Rot. Bonds9

About (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

(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 (PubChem CID 10817570) has the molecular formula C37H58O5S and a molecular weight of 614.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10817570
Molecular FormulaC37H58O5S
Molecular Weight614.93 g/mol
Exact Mass614.40
IUPAC Name(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
SMILESCO[C@@]12C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@H]1C[C@H](CS(=O)(=O)c1ccccc1)OO2
InChIInChI=1S/C37H58O5S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27-23-37(40-6)28(22-36(27,5)34(31)19-20-35(32,33)4)21-29(41-42-37)24-43(38,39)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29-,31+,32-,33+,34+,35-,36+,37-/m1/s1
InChIKeyGLQODLZAIYCHBB-QPYADNFMSA-N
XLogP8.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.93
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(8R,9S,10S,13R,14S,17R)-2-methoxy-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-ol
CID 57362938
[(1S,2S,4R,6R,8S,11R,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 52941540
[(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
[(2S,3S,5S,10S,13R,17R)-3-hydroxy-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] hydrogen sulfate
CID 513880
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
[(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] 4-methylbenzenesulfonate
CID 21140217
[(5S)-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] 4-methylbenzenesulfonate
CID 45044216

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]45)[C@@]3(C)C[C@H]1C[C@H](CS(=O)(=O)c1ccccc1)OO2.
What is the InChIKey of (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?
The InChIKey is GLQODLZAIYCHBB-QPYADNFMSA-N. The full InChI is InChI=1S/C37H58O5S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27-23-37(40-6)28(22-36(27,5)34(31)19-20-35(32,33)4)21-29(41-42-37)24-43(38,39)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29-,31+,32-,33+,34+,35-,36+,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.93 g/mol, XLogP of 8.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10817570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).