(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone

C40H61N7O8 — CID 10485317

IUPAC(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)42-28(21-26-14-10-9-11-15-26)34(49)43-29(22-48)39(54)46-18-12-17-31(46)37(52)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)35(50)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyJTQGDUZPPCNAOZ-ZSMJZHGMSA-N
MW767.97 g/mol
LogP0.78
Rot. Bonds9

About (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone

(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone (PubChem CID 10485317) has the molecular formula C40H61N7O8 and a molecular weight of 767.97 g/mol. Its IUPAC name is (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone.

Molecular Properties

Compound Name(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
PubChem CID10485317
Molecular FormulaC40H61N7O8
Molecular Weight767.97 g/mol
Exact Mass767.46
IUPAC Name(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)42-28(21-26-14-10-9-11-15-26)34(49)43-29(22-48)39(54)46-18-12-17-31(46)37(52)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)35(50)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyJTQGDUZPPCNAOZ-ZSMJZHGMSA-N
XLogP0.78
TPSA206.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.97
LogP ≤ 50.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone?
The IUPAC name of (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(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 10485317) is (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone.
What is the SMILES notation for (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone?
The canonical SMILES for (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone?
The InChIKey is JTQGDUZPPCNAOZ-ZSMJZHGMSA-N. The full InChI is InChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)42-28(21-26-14-10-9-11-15-26)34(49)43-29(22-48)39(54)46-18-12-17-31(46)37(52)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)35(50)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,53)(H,43,49)(H,44,50)(H,45,52)/t24-,25-,27-,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone?
(3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone has a molecular weight of 767.97 g/mol, XLogP of 0.78, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,15S,18S,21S,24S)-15-benzyl-3,18-bis[(2S)-butan-2-yl]-12-(hydroxymethyl)-21-(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone is sourced from PubChem (CID 10485317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).