(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone

C36H54N8O11 — CID 162999804

IUPAC(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C36H54N8O11/c1-17(2)14-24-32(51)42-29(21(6)46)35(54)43-28(20(5)45)34(53)41-25(15-22-9-11-23(47)12-10-22)31(50)37-16-27(48)38-19(4)36(55)44-13-7-8-26(44)33(52)39-18(3)30(49)40-24/h9-12,17-21,24-26,28-29,45-47H,7-8,13-16H2,1-6H3,(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,54)/t18-,19-,20-,21-,24+,25-,26-,28-,29-/m0/s1
InChIKeyXLTMDOFLUKZVOQ-YJVXALTFSA-N
MW774.87 g/mol
LogP-3.19
Rot. Bonds6

About (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone

(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone (PubChem CID 162999804) has the molecular formula C36H54N8O11 and a molecular weight of 774.87 g/mol. Its IUPAC name is (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
PubChem CID162999804
Molecular FormulaC36H54N8O11
Molecular Weight774.87 g/mol
Exact Mass774.39
IUPAC Name(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C36H54N8O11/c1-17(2)14-24-32(51)42-29(21(6)46)35(54)43-28(20(5)45)34(53)41-25(15-22-9-11-23(47)12-10-22)31(50)37-16-27(48)38-19(4)36(55)44-13-7-8-26(44)33(52)39-18(3)30(49)40-24/h9-12,17-21,24-26,28-29,45-47H,7-8,13-16H2,1-6H3,(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,54)/t18-,19-,20-,21-,24+,25-,26-,28-,29-/m0/s1
InChIKeyXLTMDOFLUKZVOQ-YJVXALTFSA-N
XLogP-3.19
TPSA284.70 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.87
LogP ≤ 5-3.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone with MolForge

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Related Compounds

(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986
(1S,7S,10S,13S,19S,22S,25S,28S)-22-[(4-hydroxyphenyl)methyl]-10,13-dimethyl-25,28-bis(2-methylpropyl)-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone
CID 102476189
3-[(3S,6S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-12-methyl-3-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]propanoic acid
CID 134826276
3-butan-2-yl-12-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-6-methyl-21-(2-methylsulfinylethyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 163004895
(3S,6S,9S,12S,15S,18S,27S)-12-(hydroxymethyl)-3,6,9-tris[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 15427683
2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
CID 10144539
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163101415
(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone
CID 162990170
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
2-[(2S,5S,11S,14S,17S,20S,23S,26S)-17-(2-amino-2-oxoethyl)-23-benzyl-20-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-26-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 102159748
(3S,6S,12S,15S,18S,24S)-12,15,18-tris[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 10724206

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone (CID 162999804) is (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]([C@H](C)O)NC1=O.
What is the InChIKey of (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is XLTMDOFLUKZVOQ-YJVXALTFSA-N. The full InChI is InChI=1S/C36H54N8O11/c1-17(2)14-24-32(51)42-29(21(6)46)35(54)43-28(20(5)45)34(53)41-25(15-22-9-11-23(47)12-10-22)31(50)37-16-27(48)38-19(4)36(55)44-13-7-8-26(44)33(52)39-18(3)30(49)40-24/h9-12,17-21,24-26,28-29,45-47H,7-8,13-16H2,1-6H3,(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,54)/t18-,19-,20-,21-,24+,25-,26-,28-,29-/m0/s1.
What are the key properties of (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone?
(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 774.87 g/mol, XLogP of -3.19, 6 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 162999804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).