(2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one

C38H48ClNO7 — CID 157244901

IUPAC(2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one
SMILESC[C@H](CCCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H48ClNO7/c1-24(5-4-6-27(42)10-14-33(43)36(45)37(46)34(44)23-41)25-9-13-32(39)26(21-25)15-17-38(18-19-38)31-22-40-20-16-29(31)30-7-2-3-8-35(30)47-28-11-12-28/h2-3,7-9,13,16,20-22,24,28,33-34,36-37,41,43-46H,4-6,10-12,14-15,17-19,23H2,1H3/t24-,33+,34-,36-,37-/m1/s1
InChIKeyAVQJOIWMNRAWCL-BBVCTSHYSA-N
MW666.25 g/mol
LogP5.67
Rot. Bonds19

About (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one

(2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one (PubChem CID 157244901) has the molecular formula C38H48ClNO7 and a molecular weight of 666.25 g/mol. Its IUPAC name is (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one.

Molecular Properties

Compound Name(2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one
PubChem CID157244901
Molecular FormulaC38H48ClNO7
Molecular Weight666.25 g/mol
Exact Mass665.31
IUPAC Name(2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one
SMILESC[C@H](CCCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C38H48ClNO7/c1-24(5-4-6-27(42)10-14-33(43)36(45)37(46)34(44)23-41)25-9-13-32(39)26(21-25)15-17-38(18-19-38)31-22-40-20-16-29(31)30-7-2-3-8-35(30)47-28-11-12-28/h2-3,7-9,13,16,20-22,24,28,33-34,36-37,41,43-46H,4-6,10-12,14-15,17-19,23H2,1H3/t24-,33+,34-,36-,37-/m1/s1
InChIKeyAVQJOIWMNRAWCL-BBVCTSHYSA-N
XLogP5.67
TPSA140.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.25
LogP ≤ 55.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one with MolForge

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Related Compounds

(2S,3S,4R,5S)-N-[5-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]hexyl]-2,3,4,5,6-pentahydroxy-N-(2-methylsulfonylethyl)hexanamide
CID 158891543
6-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 175607758
N-(2-amino-2-oxoethyl)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242730
1-[(5R)-5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]hexyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242060
2-[1-[[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylmethyl]cyclopropyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]acetamide
CID 159929984
5-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]-N-(oxan-4-yl)-N-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
CID 129242140
4-chloro-5-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-2-fluoro-N-methyl-N-[(8S,9R,10S,11R)-9,10,11,12-tetrahydroxy-8-(hydroxymethyl)-6-oxododecyl]benzenesulfonamide
CID 162029335
(2S,3S,4R,5S)-N-[3-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylpropyl]-2,3,4,5,6-pentahydroxy-N-(5-methylsulfonylpentyl)hexanamide
CID 160843302
N-[4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]pentyl]-2,3,4,5,6-pentahydroxy-N-(4-hydroxybutyl)hexanamide
CID 140792941
1-[(5R)-5-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]hexyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241913
(2S,3S,4R,5S)-N-[4-[3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]-4-methylphenyl]-5-hydroxypentyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 147447493
1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 149091314

Frequently Asked Questions

What is the IUPAC name of (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one?
The IUPAC name of (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one (CID 157244901) is (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one.
What is the SMILES notation for (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one?
The canonical SMILES for (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one is C[C@H](CCCC(=O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one?
The InChIKey is AVQJOIWMNRAWCL-BBVCTSHYSA-N. The full InChI is InChI=1S/C38H48ClNO7/c1-24(5-4-6-27(42)10-14-33(43)36(45)37(46)34(44)23-41)25-9-13-32(39)26(21-25)15-17-38(18-19-38)31-22-40-20-16-29(31)30-7-2-3-8-35(30)47-28-11-12-28/h2-3,7-9,13,16,20-22,24,28,33-34,36-37,41,43-46H,4-6,10-12,14-15,17-19,23H2,1H3/t24-,33+,34-,36-,37-/m1/s1.
What are the key properties of (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one?
(2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one has a molecular weight of 666.25 g/mol, XLogP of 5.67, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9S,10R,11R,12R)-2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]-9,10,11,12,13-pentahydroxytridecan-6-one is sourced from PubChem (CID 157244901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).