(3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone

C44H60N8O10 — CID 10463302

IUPAC(3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C44H60N8O10/c1-25(2)21-30-39(57)47-32(23-29-15-9-6-10-16-29)40(58)46-31(22-28-13-7-5-8-14-28)38(56)45-24-35(55)49-36(26(3)53)43(61)52-20-12-18-34(52)42(60)50-37(27(4)54)44(62)51-19-11-17-33(51)41(59)48-30/h5-10,13-16,25-27,30-34,36-37,53-54H,11-12,17-24H2,1-4H3,(H,45,56)(H,46,58)(H,47,57)(H,48,59)(H,49,55)(H,50,60)/t26-,27-,30+,31+,32+,33+,34+,36+,37+/m1/s1
InChIKeyJTXHBBPWZXMCCJ-DLXPXRNTSA-N
MW861.01 g/mol
LogP-1.18
Rot. Bonds8

About (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone

(3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone (PubChem CID 10463302) has the molecular formula C44H60N8O10 and a molecular weight of 861.01 g/mol. Its IUPAC name is (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone.

Molecular Properties

Compound Name(3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone
PubChem CID10463302
Molecular FormulaC44H60N8O10
Molecular Weight861.01 g/mol
Exact Mass860.44
IUPAC Name(3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C44H60N8O10/c1-25(2)21-30-39(57)47-32(23-29-15-9-6-10-16-29)40(58)46-31(22-28-13-7-5-8-14-28)38(56)45-24-35(55)49-36(26(3)53)43(61)52-20-12-18-34(52)42(60)50-37(27(4)54)44(62)51-19-11-17-33(51)41(59)48-30/h5-10,13-16,25-27,30-34,36-37,53-54H,11-12,17-24H2,1-4H3,(H,45,56)(H,46,58)(H,47,57)(H,48,59)(H,49,55)(H,50,60)/t26-,27-,30+,31+,32+,33+,34+,36+,37+/m1/s1
InChIKeyJTXHBBPWZXMCCJ-DLXPXRNTSA-N
XLogP-1.18
TPSA255.68 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.01
LogP ≤ 5-1.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone?
The IUPAC name of (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone (CID 10463302) is (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone.
What is the SMILES notation for (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone?
The canonical SMILES for (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone is CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone?
The InChIKey is JTXHBBPWZXMCCJ-DLXPXRNTSA-N. The full InChI is InChI=1S/C44H60N8O10/c1-25(2)21-30-39(57)47-32(23-29-15-9-6-10-16-29)40(58)46-31(22-28-13-7-5-8-14-28)38(56)45-24-35(55)49-36(26(3)53)43(61)52-20-12-18-34(52)42(60)50-37(27(4)54)44(62)51-19-11-17-33(51)41(59)48-30/h5-10,13-16,25-27,30-34,36-37,53-54H,11-12,17-24H2,1-4H3,(H,45,56)(H,46,58)(H,47,57)(H,48,59)(H,49,55)(H,50,60)/t26-,27-,30+,31+,32+,33+,34+,36+,37+/m1/s1.
What are the key properties of (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone?
(3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone has a molecular weight of 861.01 g/mol, XLogP of -1.18, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,18S,21S,24S,27S)-18,21-dibenzyl-3,12-bis[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone is sourced from PubChem (CID 10463302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).