(3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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

C51H75N7O8 — CID 139554863

IUPAC(3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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](Cc2cn(Cc3ccccc3)c3ccccc23)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/C51H75N7O8/c1-30(2)23-39-48(62)55(11)34(9)51(65)66-35(10)45(59)52-40(24-31(3)4)49(63)56(12)43(26-33(7)8)46(60)54-41(25-32(5)6)50(64)57(13)44(47(61)53-39)27-37-29-58(28-36-19-15-14-16-20-36)42-22-18-17-21-38(37)42/h14-22,29-35,39-41,43-44H,23-28H2,1-13H3,(H,52,59)(H,53,61)(H,54,60)/t34-,35+,39-,40-,41-,43-,44-/m0/s1
InChIKeyCWYBIZIGCKGNBL-KRAVJWKPSA-N
MW914.20 g/mol
LogP5.32
Rot. Bonds12

About (3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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-[(1-benzylindol-3-yl)methyl]-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 139554863) has the molecular formula C51H75N7O8 and a molecular weight of 914.20 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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-[(1-benzylindol-3-yl)methyl]-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 CID139554863
Molecular FormulaC51H75N7O8
Molecular Weight914.20 g/mol
Exact Mass913.57
IUPAC Name(3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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](Cc2cn(Cc3ccccc3)c3ccccc23)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/C51H75N7O8/c1-30(2)23-39-48(62)55(11)34(9)51(65)66-35(10)45(59)52-40(24-31(3)4)49(63)56(12)43(26-33(7)8)46(60)54-41(25-32(5)6)50(64)57(13)44(47(61)53-39)27-37-29-58(28-36-19-15-14-16-20-36)42-22-18-17-21-38(37)42/h14-22,29-35,39-41,43-44H,23-28H2,1-13H3,(H,52,59)(H,53,61)(H,54,60)/t34-,35+,39-,40-,41-,43-,44-/m0/s1
InChIKeyCWYBIZIGCKGNBL-KRAVJWKPSA-N
XLogP5.32
TPSA179.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.20
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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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Related Compounds

(3S,6S,9S,12S,15S,18S,21R)-9-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-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 139554752
3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(4-methoxyphenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
CID 155767535
3-[(2R,5S,8S,11S,14S,17S,20S)-5-butyl-7,13,19,20-tetramethyl-14-[[1-[(4-methylphenyl)methyl]indol-3-yl]methyl]-8,11,17-tris(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
CID 160516529
3-[(2R,5S,8S,11S,14S,17S,20S)-14-[[1-[(3,4-difluorophenyl)methyl]indol-3-yl]methyl]-7,13,19,20-tetramethyl-5,8,11,17-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
CID 139554777
3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
CID 10930962
(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11284974
(3R,6R,9R,12R,15R)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11353895
(3S,6S,9S,12S,15S)-12-benzyl-1-methyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 11444787
9-benzyl-6,18-dihexyl-3,4,10,16-tetramethyl-12,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16,19-hexazacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 139554876
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
(3S,6S,9S,12S,15S)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25112188
(3S,6S,9S,12S,15S)-12-benzyl-1,4-dimethyl-6,15-bis(2-methylpropyl)-3,9-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25017523

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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-[(1-benzylindol-3-yl)methyl]-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 139554863) is (3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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-[(1-benzylindol-3-yl)methyl]-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-[(1-benzylindol-3-yl)methyl]-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](Cc2cn(Cc3ccccc3)c3ccccc23)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-[(1-benzylindol-3-yl)methyl]-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 CWYBIZIGCKGNBL-KRAVJWKPSA-N. The full InChI is InChI=1S/C51H75N7O8/c1-30(2)23-39-48(62)55(11)34(9)51(65)66-35(10)45(59)52-40(24-31(3)4)49(63)56(12)43(26-33(7)8)46(60)54-41(25-32(5)6)50(64)57(13)44(47(61)53-39)27-37-29-58(28-36-19-15-14-16-20-36)42-22-18-17-21-38(37)42/h14-22,29-35,39-41,43-44H,23-28H2,1-13H3,(H,52,59)(H,53,61)(H,54,60)/t34-,35+,39-,40-,41-,43-,44-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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-[(1-benzylindol-3-yl)methyl]-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 914.20 g/mol, XLogP of 5.32, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S,21R)-9-[(1-benzylindol-3-yl)methyl]-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 139554863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).