(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone

C40H57N7O7 — CID 118728134

IUPAC(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-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](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccn2)NC1=O
InChIInChI=1S/C40H57N7O7/c1-23(2)18-29-35(49)44-32(22-27-10-7-8-16-41-27)38(52)43-30(19-24(3)4)36(50)46-33(20-25(5)6)40(54)47-17-9-11-34(47)39(53)45-31(37(51)42-29)21-26-12-14-28(48)15-13-26/h7-8,10,12-16,23-25,29-34,48H,9,11,17-22H2,1-6H3,(H,42,51)(H,43,52)(H,44,49)(H,45,53)(H,46,50)/t29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyOBVLEQWNERSLTA-CVUOCSEZSA-N
MW747.94 g/mol
LogP2.14
Rot. Bonds10

About (3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-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]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (PubChem CID 118728134) has the molecular formula C40H57N7O7 and a molecular weight of 747.94 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-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]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
PubChem CID118728134
Molecular FormulaC40H57N7O7
Molecular Weight747.94 g/mol
Exact Mass747.43
IUPAC Name(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-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](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccn2)NC1=O
InChIInChI=1S/C40H57N7O7/c1-23(2)18-29-35(49)44-32(22-27-10-7-8-16-41-27)38(52)43-30(19-24(3)4)36(50)46-33(20-25(5)6)40(54)47-17-9-11-34(47)39(53)45-31(37(51)42-29)21-26-12-14-28(48)15-13-26/h7-8,10,12-16,23-25,29-34,48H,9,11,17-22H2,1-6H3,(H,42,51)(H,43,52)(H,44,49)(H,45,53)(H,46,50)/t29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyOBVLEQWNERSLTA-CVUOCSEZSA-N
XLogP2.14
TPSA198.93 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.94
LogP ≤ 52.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-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]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone (CID 118728134) is (3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-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]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-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]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-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](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccn2)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone?
The InChIKey is OBVLEQWNERSLTA-CVUOCSEZSA-N. The full InChI is InChI=1S/C40H57N7O7/c1-23(2)18-29-35(49)44-32(22-27-10-7-8-16-41-27)38(52)43-30(19-24(3)4)36(50)46-33(20-25(5)6)40(54)47-17-9-11-34(47)39(53)45-31(37(51)42-29)21-26-12-14-28(48)15-13-26/h7-8,10,12-16,23-25,29-34,48H,9,11,17-22H2,1-6H3,(H,42,51)(H,43,52)(H,44,49)(H,45,53)(H,46,50)/t29-,30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-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]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone has a molecular weight of 747.94 g/mol, XLogP of 2.14, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,12-tris(2-methylpropyl)-9-(pyridin-2-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 118728134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).