(3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone

C42H68N6O8 — CID 25068231

IUPAC(3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)OC(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C42H68N6O8/c1-24(2)19-31-39(52)46(11)28(9)42(55)56-29(10)36(49)43-32(20-25(3)4)40(53)47(12)34(22-27(7)8)37(50)45-33(21-26(5)6)41(54)48(13)35(38(51)44-31)23-30-17-15-14-16-18-30/h14-18,24-29,31-35H,19-23H2,1-13H3,(H,43,49)(H,44,51)(H,45,50)/t28-,29+,31-,32-,33-,34-,35-/m0/s1
InChIKeyLTYNXERAWVCPAH-OHRKNAERSA-N
MW785.04 g/mol
LogP3.31
Rot. Bonds10

About (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 25068231) has the molecular formula C42H68N6O8 and a molecular weight of 785.04 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
PubChem CID25068231
Molecular FormulaC42H68N6O8
Molecular Weight785.04 g/mol
Exact Mass784.51
IUPAC Name(3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)OC(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C42H68N6O8/c1-24(2)19-31-39(52)46(11)28(9)42(55)56-29(10)36(49)43-32(20-25(3)4)40(53)47(12)34(22-27(7)8)37(50)45-33(21-26(5)6)41(54)48(13)35(38(51)44-31)23-30-17-15-14-16-18-30/h14-18,24-29,31-35H,19-23H2,1-13H3,(H,43,49)(H,44,51)(H,45,50)/t28-,29+,31-,32-,33-,34-,35-/m0/s1
InChIKeyLTYNXERAWVCPAH-OHRKNAERSA-N
XLogP3.31
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.04
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-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,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 25068231) is (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)OC(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The InChIKey is LTYNXERAWVCPAH-OHRKNAERSA-N. The full InChI is InChI=1S/C42H68N6O8/c1-24(2)19-31-39(52)46(11)28(9)42(55)56-29(10)36(49)43-32(20-25(3)4)40(53)47(12)34(22-27(7)8)37(50)45-33(21-26(5)6)41(54)48(13)35(38(51)44-31)23-30-17-15-14-16-18-30/h14-18,24-29,31-35H,19-23H2,1-13H3,(H,43,49)(H,44,51)(H,45,50)/t28-,29+,31-,32-,33-,34-,35-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 785.04 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S,21R)-9-benzyl-3,4,10,16,21-pentamethyl-6,12,15,18-tetrakis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 25068231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).