(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

C36H55IO5S — CID 10509118

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OO[C@@H](CS(=O)(=O)c5ccccc5)C[C@H](I)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H55IO5S/c1-24(2)10-9-11-25(3)31-16-17-32-30-15-14-26-20-34(38)42-41-28(23-43(39,40)29-12-7-6-8-13-29)21-27(37)22-36(26,5)33(30)18-19-35(31,32)4/h6-8,12-13,24-28,30-33H,9-11,14-23H2,1-5H3/t25-,26+,27+,28-,30+,31-,32+,33+,35-,36+/m1/s1
InChIKeyQGIQMDLECCXCJS-KRBIANFSSA-N
MW726.80 g/mol
LogP9.23
Rot. Bonds8

About (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

(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 (PubChem CID 10509118) has the molecular formula C36H55IO5S and a molecular weight of 726.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10509118
Molecular FormulaC36H55IO5S
Molecular Weight726.80 g/mol
Exact Mass726.28
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OO[C@@H](CS(=O)(=O)c5ccccc5)C[C@H](I)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H55IO5S/c1-24(2)10-9-11-25(3)31-16-17-32-30-15-14-26-20-34(38)42-41-28(23-43(39,40)29-12-7-6-8-13-29)21-27(37)22-36(26,5)33(30)18-19-35(31,32)4/h6-8,12-13,24-28,30-33H,9-11,14-23H2,1-5H3/t25-,26+,27+,28-,30+,31-,32+,33+,35-,36+/m1/s1
InChIKeyQGIQMDLECCXCJS-KRBIANFSSA-N
XLogP9.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.80
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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,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
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
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 134452143
(2Z,5S,8R,9S,10S,13R,14S,17R)-2-[hydroxy(phenyl)methylidene]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99566091
(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
(2R,8R,9S,10S,13R,14S,17R)-2-bromo-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 12922210
(2R,5S,8R,9R,10S,13S,14R,17S)-2-bromo-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 125033714
(1S,2S,5R,6R,9S,10R)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-19-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicos-15(20)-en-17-one
CID 102490450
1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one
CID 624984

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OO[C@@H](CS(=O)(=O)c5ccccc5)C[C@H](I)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is QGIQMDLECCXCJS-KRBIANFSSA-N. The full InChI is InChI=1S/C36H55IO5S/c1-24(2)10-9-11-25(3)31-16-17-32-30-15-14-26-20-34(38)42-41-28(23-43(39,40)29-12-7-6-8-13-29)21-27(37)22-36(26,5)33(30)18-19-35(31,32)4/h6-8,12-13,24-28,30-33H,9-11,14-23H2,1-5H3/t25-,26+,27+,28-,30+,31-,32+,33+,35-,36+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 726.80 g/mol, XLogP of 9.23, 8 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,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 is sourced from PubChem (CID 10509118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).