(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-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

C37H67N7O8 — CID 11707536

IUPAC(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-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
SMILESCC[C@H](C)[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/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)/t22-,23+,24-,25-,26-,27-,28+,29+,30+/m0/s1
InChIKeyZMFVAIFXJWEOMH-PTPSPKLBSA-N
MW737.98 g/mol
LogP0.98
Rot. Bonds8

About (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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 11707536) has the molecular formula C37H67N7O8 and a molecular weight of 737.98 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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 CID11707536
Molecular FormulaC37H67N7O8
Molecular Weight737.98 g/mol
Exact Mass737.51
IUPAC Name(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-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
SMILESCC[C@H](C)[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/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)/t22-,23+,24-,25-,26-,27-,28+,29+,30+/m0/s1
InChIKeyZMFVAIFXJWEOMH-PTPSPKLBSA-N
XLogP0.98
TPSA188.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.98
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-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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Related Compounds

(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-6-hexyl-18-[(1R)-1-hydroxy-2-methylpropyl]-1,3,4,10,12,13,21-heptamethyl-9-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 25132156
(3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 44568867
(3S,6S,9S,12S,15S,18S,21S,24R,27S,30S)-18-[(2S)-butan-2-yl]-6,12-bis[(3-chlorophenyl)methyl]-9-[(1R)-1-hydroxyethyl]-1,3,4,7,13,16,21,22,24,25,27-undecamethyl-15,30-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
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5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[(2R,5R,8R,11S,14S,17S,20S)-8-[(2S)-butan-2-yl]-5-[(1R)-1-hydroxy-2-methylpropyl]-1,10,11,13,19,20-hexamethyl-14,17-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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 11707536) is (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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 CC[C@H](C)[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-[(2S)-butan-2-yl]-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 ZMFVAIFXJWEOMH-PTPSPKLBSA-N. The full InChI is InChI=1S/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)/t22-,23+,24-,25-,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-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-[(2S)-butan-2-yl]-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 737.98 g/mol, XLogP of 0.98, 8 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-[(2S)-butan-2-yl]-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 11707536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).