(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

C38H60N6O7 — CID 134827180

IUPAC(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C38H60N6O7/c1-21(2)16-27-33(46)40-29(18-23(5)6)35(48)43-31(19-24(7)8)38(51)44-15-9-10-32(44)37(50)42-30(20-25-11-13-26(45)14-12-25)36(49)41-28(17-22(3)4)34(47)39-27/h11-14,21-24,27-32,45H,9-10,15-20H2,1-8H3,(H,39,47)(H,40,46)(H,41,49)(H,42,50)(H,43,48)/t27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyPHOFITCOMWKZPM-JNRWAQIZSA-N
MW712.93 g/mol
LogP2.55
Rot. Bonds10

About (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

(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 (PubChem CID 134827180) has the molecular formula C38H60N6O7 and a molecular weight of 712.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134827180
Molecular FormulaC38H60N6O7
Molecular Weight712.93 g/mol
Exact Mass712.45
IUPAC Name(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C38H60N6O7/c1-21(2)16-27-33(46)40-29(18-23(5)6)35(48)43-31(19-24(7)8)38(51)44-15-9-10-32(44)37(50)42-30(20-25-11-13-26(45)14-12-25)36(49)41-28(17-22(3)4)34(47)39-27/h11-14,21-24,27-32,45H,9-10,15-20H2,1-8H3,(H,39,47)(H,40,46)(H,41,49)(H,42,50)(H,43,48)/t27-,28-,29-,30-,31-,32-/m0/s1
InChIKeyPHOFITCOMWKZPM-JNRWAQIZSA-N
XLogP2.55
TPSA186.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(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
18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 163107808
(3S,6S,12S,15S)-3-[(4-hydroxyphenyl)methyl]-12-propan-2-yl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 10027074
(3S,9S,12S,18S,21S,27S,30S,33S,36S)-33-benzyl-9-[(2S)-butan-2-yl]-27-(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-1,7,10,16,19,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.021,25]nonatriacontane-2,8,11,17,20,26,29,32,35-nonone
CID 10557956
(3R,6S,9S,12S,15S,18S,21S,27R,30S,33R,36S,39S,42S,45S)-9,15,33,39-tetrakis(4-aminobutyl)-3,27-bis[(4-hydroxyphenyl)methyl]-6,18,36-tris(2-methylpropyl)-12,30,42-tri(propan-2-yl)-1,4,7,10,13,16,19,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.021,25]octatetracontane-2,5,8,11,14,17,20,26,29,32,35,38,41,44-tetradecone
CID 11815257
(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S,36S)-9,24,30-tris(4-aminobutyl)-3,21-bis[(4-hydroxyphenyl)methyl]-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31,34-undecazatricyclo[34.3.0.015,19]nonatriacontane-2,5,8,11,14,20,23,26,29,32,35-undecone
CID 73347159
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
CID 10770448
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614
(3S,9R,12S,15S,21S,27R,30R,33R,36S)-33-benzyl-36-[(2R)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-9,30-di(propan-2-yl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (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?
The InChIKey is PHOFITCOMWKZPM-JNRWAQIZSA-N. The full InChI is InChI=1S/C38H60N6O7/c1-21(2)16-27-33(46)40-29(18-23(5)6)35(48)43-31(19-24(7)8)38(51)44-15-9-10-32(44)37(50)42-30(20-25-11-13-26(45)14-12-25)36(49)41-28(17-22(3)4)34(47)39-27/h11-14,21-24,27-32,45H,9-10,15-20H2,1-8H3,(H,39,47)(H,40,46)(H,41,49)(H,42,50)(H,43,48)/t27-,28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 712.93 g/mol, XLogP of 2.55, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134827180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).