(3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

C33H42N6O8 — CID 15431846

IUPAC(3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(Cc2c(O)cccc2[N+](=O)[O-])C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C33H42N6O8/c1-19(2)16-24-33(45)37-15-9-13-26(37)30(42)34-20(3)29(41)35-21(4)32(44)38(18-23-25(39(46)47)12-8-14-28(23)40)27(31(43)36-24)17-22-10-6-5-7-11-22/h5-8,10-12,14,19-21,24,26-27,40H,9,13,15-18H2,1-4H3,(H,34,42)(H,35,41)(H,36,43)/t20-,21-,24-,26-,27-/m0/s1
InChIKeyFKEJJTDELTYTRQ-RHAFEOJASA-N
MW650.73 g/mol
LogP1.79
Rot. Bonds7

About (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

(3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (PubChem CID 15431846) has the molecular formula C33H42N6O8 and a molecular weight of 650.73 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
PubChem CID15431846
Molecular FormulaC33H42N6O8
Molecular Weight650.73 g/mol
Exact Mass650.31
IUPAC Name(3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(Cc2c(O)cccc2[N+](=O)[O-])C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C33H42N6O8/c1-19(2)16-24-33(45)37-15-9-13-26(37)30(42)34-20(3)29(41)35-21(4)32(44)38(18-23-25(39(46)47)12-8-14-28(23)40)27(31(43)36-24)17-22-10-6-5-7-11-22/h5-8,10-12,14,19-21,24,26-27,40H,9,13,15-18H2,1-4H3,(H,34,42)(H,35,41)(H,36,43)/t20-,21-,24-,26-,27-/m0/s1
InChIKeyFKEJJTDELTYTRQ-RHAFEOJASA-N
XLogP1.79
TPSA191.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.73
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

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(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,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
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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
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(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
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(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
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(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
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2-[(3S,6S,9S,12S,15S,18R)-15-benzyl-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (CID 15431846) is (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(Cc2c(O)cccc2[N+](=O)[O-])C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The InChIKey is FKEJJTDELTYTRQ-RHAFEOJASA-N. The full InChI is InChI=1S/C33H42N6O8/c1-19(2)16-24-33(45)37-15-9-13-26(37)30(42)34-20(3)29(41)35-21(4)32(44)38(18-23-25(39(46)47)12-8-14-28(23)40)27(31(43)36-24)17-22-10-6-5-7-11-22/h5-8,10-12,14,19-21,24,26-27,40H,9,13,15-18H2,1-4H3,(H,34,42)(H,35,41)(H,36,43)/t20-,21-,24-,26-,27-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
(3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone has a molecular weight of 650.73 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S)-6-benzyl-7-[(2-hydroxy-6-nitrophenyl)methyl]-9,12-dimethyl-3-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 15431846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).