(3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

C39H71N7O8 — CID 25132155

IUPAC(3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCCCCCC[C@H]1NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C39H71N7O8/c1-15-16-17-18-19-28-38(53)44(12)27(10)37(52)46(14)30(21-23(4)5)34(49)41-29(20-22(2)3)39(54)45(13)26(9)36(51)43(11)25(8)33(48)42-31(35(50)40-28)32(47)24(6)7/h22-32,47H,15-21H2,1-14H3,(H,40,50)(H,41,49)(H,42,48)/t25-,26+,27+,28-,29+,30+,31-,32-/m1/s1
InChIKeyBMJSULVBLWYTEJ-CDVZVKPSSA-N
MW766.04 g/mol
LogP1.90
Rot. Bonds11

About (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 25132155) has the molecular formula C39H71N7O8 and a molecular weight of 766.04 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
PubChem CID25132155
Molecular FormulaC39H71N7O8
Molecular Weight766.04 g/mol
Exact Mass765.54
IUPAC Name(3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCCCCCC[C@H]1NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C39H71N7O8/c1-15-16-17-18-19-28-38(53)44(12)27(10)37(52)46(14)30(21-23(4)5)34(49)41-29(20-22(2)3)39(54)45(13)26(9)36(51)43(11)25(8)33(48)42-31(35(50)40-28)32(47)24(6)7/h22-32,47H,15-21H2,1-14H3,(H,40,50)(H,41,49)(H,42,48)/t25-,26+,27+,28-,29+,30+,31-,32-/m1/s1
InChIKeyBMJSULVBLWYTEJ-CDVZVKPSSA-N
XLogP1.90
TPSA188.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.04
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 25132155) is (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is CCCCCC[C@H]1NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The InChIKey is BMJSULVBLWYTEJ-CDVZVKPSSA-N. The full InChI is InChI=1S/C39H71N7O8/c1-15-16-17-18-19-28-38(53)44(12)27(10)37(52)46(14)30(21-23(4)5)34(49)41-29(20-22(2)3)39(54)45(13)26(9)36(51)43(11)25(8)33(48)42-31(35(50)40-28)32(47)24(6)7/h22-32,47H,15-21H2,1-14H3,(H,40,50)(H,41,49)(H,42,48)/t25-,26+,27+,28-,29+,30+,31-,32-/m1/s1.
What are the key properties of (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 766.04 g/mol, XLogP of 1.90, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15R,18R,21R)-15-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 25132155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).