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

C35H59N7O7 — CID 126755549

IUPAC(3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C2CC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C2CC2)NC1=O
InChIInChI=1S/C35H59N7O7/c1-18(2)16-25-30(44)37-27(23-12-13-23)34(48)41(10)22(7)33(47)42(11)26(17-19(3)4)31(45)38-28(24-14-15-24)35(49)40(9)21(6)32(46)39(8)20(5)29(43)36-25/h18-28H,12-17H2,1-11H3,(H,36,43)(H,37,44)(H,38,45)/t20-,21+,22+,25-,26+,27-,28+/m1/s1
InChIKeyOCTXNSALTVMXTA-ATUGEDTCSA-N
MW689.90 g/mol
LogP0.73
Rot. Bonds6

About (3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-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)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 126755549) has the molecular formula C35H59N7O7 and a molecular weight of 689.90 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-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)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
PubChem CID126755549
Molecular FormulaC35H59N7O7
Molecular Weight689.90 g/mol
Exact Mass689.45
IUPAC Name(3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C2CC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C2CC2)NC1=O
InChIInChI=1S/C35H59N7O7/c1-18(2)16-25-30(44)37-27(23-12-13-23)34(48)41(10)22(7)33(47)42(11)26(17-19(3)4)31(45)38-28(24-14-15-24)35(49)40(9)21(6)32(46)39(8)20(5)29(43)36-25/h18-28H,12-17H2,1-11H3,(H,36,43)(H,37,44)(H,38,45)/t20-,21+,22+,25-,26+,27-,28+/m1/s1
InChIKeyOCTXNSALTVMXTA-ATUGEDTCSA-N
XLogP0.73
TPSA168.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.90
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-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)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-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)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 126755549) is (3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-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)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-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)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C2CC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C2CC2)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?
The InChIKey is OCTXNSALTVMXTA-ATUGEDTCSA-N. The full InChI is InChI=1S/C35H59N7O7/c1-18(2)16-25-30(44)37-27(23-12-13-23)34(48)41(10)22(7)33(47)42(11)26(17-19(3)4)31(45)38-28(24-14-15-24)35(49)40(9)21(6)32(46)39(8)20(5)29(43)36-25/h18-28H,12-17H2,1-11H3,(H,36,43)(H,37,44)(H,38,45)/t20-,21+,22+,25-,26+,27-,28+/m1/s1.
What are the key properties of (3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-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)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 689.90 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15R,18R,21R)-6,15-dicyclopropyl-1,3,4,10,12,13,21-heptamethyl-9,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 126755549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).