(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol

C31H42ClNO3S — CID 167510075

IUPAC(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol
SMILESCO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@@H]3C(CCc4nc5ccc(Cl)cc5s4)CC[C@@]132
InChIInChI=1S/C31H42ClNO3S/c1-30-11-10-20(34)13-18(30)14-25(35)29-22-6-5-21-17(9-12-31(21,22)27(36-2)16-23(29)30)3-8-28-33-24-7-4-19(32)15-26(24)37-28/h4,7,15,17-18,20-23,25,27,29,34-35H,3,5-6,8-14,16H2,1-2H3/t17?,18-,20+,21+,22-,23-,25+,27-,29-,30-,31+/m0/s1
InChIKeyVTMBNQYWGNYDNK-QMLRLGJYSA-N
MW544.20 g/mol
LogP6.89
Rot. Bonds4

About (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol

(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol (PubChem CID 167510075) has the molecular formula C31H42ClNO3S and a molecular weight of 544.20 g/mol. Its IUPAC name is (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol.

Molecular Properties

Compound Name(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol
PubChem CID167510075
Molecular FormulaC31H42ClNO3S
Molecular Weight544.20 g/mol
Exact Mass543.26
IUPAC Name(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol
SMILESCO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@@H]3C(CCc4nc5ccc(Cl)cc5s4)CC[C@@]132
InChIInChI=1S/C31H42ClNO3S/c1-30-11-10-20(34)13-18(30)14-25(35)29-22-6-5-21-17(9-12-31(21,22)27(36-2)16-23(29)30)3-8-28-33-24-7-4-19(32)15-26(24)37-28/h4,7,15,17-18,20-23,25,27,29,34-35H,3,5-6,8-14,16H2,1-2H3/t17?,18-,20+,21+,22-,23-,25+,27-,29-,30-,31+/m0/s1
InChIKeyVTMBNQYWGNYDNK-QMLRLGJYSA-N
XLogP6.89
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.20
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol?
The IUPAC name of (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol (CID 167510075) is (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol.
What is the SMILES notation for (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol?
The canonical SMILES for (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol is CO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@@H]3C(CCc4nc5ccc(Cl)cc5s4)CC[C@@]132.
What is the InChIKey of (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol?
The InChIKey is VTMBNQYWGNYDNK-QMLRLGJYSA-N. The full InChI is InChI=1S/C31H42ClNO3S/c1-30-11-10-20(34)13-18(30)14-25(35)29-22-6-5-21-17(9-12-31(21,22)27(36-2)16-23(29)30)3-8-28-33-24-7-4-19(32)15-26(24)37-28/h4,7,15,17-18,20-23,25,27,29,34-35H,3,5-6,8-14,16H2,1-2H3/t17?,18-,20+,21+,22-,23-,25+,27-,29-,30-,31+/m0/s1.
What are the key properties of (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol?
(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol has a molecular weight of 544.20 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol is sourced from PubChem (CID 167510075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).