[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate

C35H44O9S — CID 159973382

IUPAC[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)C4CCC(CS(=O)(=O)Cc5ccccc5)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C35H44O9S/c1-20-24-13-14-25-33-19-43-35(40,29(38)27(33)32(2,3)16-15-26(33)36)34(25,28(20)37)30(24)44-31(39)23-11-9-22(10-12-23)18-45(41,42)17-21-7-5-4-6-8-21/h4-8,22-25,27,29-30,38,40H,1,9-19H2,2-3H3/t22?,23?,24-,25-,27+,29-,30+,33+,34-,35-/m0/s1
InChIKeyNTJGITHHHFBCPV-LPNIYYLCSA-N
MW640.80 g/mol
LogP3.56
Rot. Bonds6

About [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate

[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate (PubChem CID 159973382) has the molecular formula C35H44O9S and a molecular weight of 640.80 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate
PubChem CID159973382
Molecular FormulaC35H44O9S
Molecular Weight640.80 g/mol
Exact Mass640.27
IUPAC Name[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)C4CCC(CS(=O)(=O)Cc5ccccc5)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C35H44O9S/c1-20-24-13-14-25-33-19-43-35(40,29(38)27(33)32(2,3)16-15-26(33)36)34(25,28(20)37)30(24)44-31(39)23-11-9-22(10-12-23)18-45(41,42)17-21-7-5-4-6-8-21/h4-8,22-25,27,29-30,38,40H,1,9-19H2,2-3H3/t22?,23?,24-,25-,27+,29-,30+,33+,34-,35-/m0/s1
InChIKeyNTJGITHHHFBCPV-LPNIYYLCSA-N
XLogP3.56
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.80
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate (CID 159973382) is [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate is C=C1C(=O)[C@]23[C@H](OC(=O)C4CCC(CS(=O)(=O)Cc5ccccc5)CC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O.
What is the InChIKey of [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate?
The InChIKey is NTJGITHHHFBCPV-LPNIYYLCSA-N. The full InChI is InChI=1S/C35H44O9S/c1-20-24-13-14-25-33-19-43-35(40,29(38)27(33)32(2,3)16-15-26(33)36)34(25,28(20)37)30(24)44-31(39)23-11-9-22(10-12-23)18-45(41,42)17-21-7-5-4-6-8-21/h4-8,22-25,27,29-30,38,40H,1,9-19H2,2-3H3/t22?,23?,24-,25-,27+,29-,30+,33+,34-,35-/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate?
[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-(benzylsulfonylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 159973382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).