(4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione

C32H52ClN3O7 — CID 153311325

IUPAC(4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
SMILESC[C@H]1CN(C)C(=O)C[C@@H](Cc2cccc(Cl)c2)NC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C1
InChIInChI=1S/C32H52ClN3O7/c1-18-16-32(5,41)29(43-31-28(39)25(35(6)7)12-19(2)42-31)20(3)27(38)21(4)30(40)34-24(15-26(37)36(8)17-18)14-22-10-9-11-23(33)13-22/h9-11,13,18-21,24-25,27-29,31,38-39,41H,12,14-17H2,1-8H3,(H,34,40)/t18-,19-,20+,21-,24-,25+,27+,28-,29-,31+,32-/m1/s1
InChIKeySFWVOKDBLCXJOP-IXFLNZFSSA-N
MW626.24 g/mol
LogP2.45
Rot. Bonds5

About (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione

(4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione (PubChem CID 153311325) has the molecular formula C32H52ClN3O7 and a molecular weight of 626.24 g/mol. Its IUPAC name is (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione.

Molecular Properties

Compound Name(4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
PubChem CID153311325
Molecular FormulaC32H52ClN3O7
Molecular Weight626.24 g/mol
Exact Mass625.35
IUPAC Name(4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione
SMILESC[C@H]1CN(C)C(=O)C[C@@H](Cc2cccc(Cl)c2)NC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C1
InChIInChI=1S/C32H52ClN3O7/c1-18-16-32(5,41)29(43-31-28(39)25(35(6)7)12-19(2)42-31)20(3)27(38)21(4)30(40)34-24(15-26(37)36(8)17-18)14-22-10-9-11-23(33)13-22/h9-11,13,18-21,24-25,27-29,31,38-39,41H,12,14-17H2,1-8H3,(H,34,40)/t18-,19-,20+,21-,24-,25+,27+,28-,29-,31+,32-/m1/s1
InChIKeySFWVOKDBLCXJOP-IXFLNZFSSA-N
XLogP2.45
TPSA131.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.24
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione?
The IUPAC name of (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione (CID 153311325) is (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione.
What is the SMILES notation for (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione?
The canonical SMILES for (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione is C[C@H]1CN(C)C(=O)C[C@@H](Cc2cccc(Cl)c2)NC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C1.
What is the InChIKey of (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione?
The InChIKey is SFWVOKDBLCXJOP-IXFLNZFSSA-N. The full InChI is InChI=1S/C32H52ClN3O7/c1-18-16-32(5,41)29(43-31-28(39)25(35(6)7)12-19(2)42-31)20(3)27(38)21(4)30(40)34-24(15-26(37)36(8)17-18)14-22-10-9-11-23(33)13-22/h9-11,13,18-21,24-25,27-29,31,38-39,41H,12,14-17H2,1-8H3,(H,34,40)/t18-,19-,20+,21-,24-,25+,27+,28-,29-,31+,32-/m1/s1.
What are the key properties of (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione?
(4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione has a molecular weight of 626.24 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9S,10R,11R,13R)-4-[(3-chlorophenyl)methyl]-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,11-dihydroxy-1,7,9,11,13-pentamethyl-1,5-diazacyclotetradecane-2,6-dione is sourced from PubChem (CID 153311325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).