(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C35H63N5O9 — CID 122177562

IUPAC(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C35H63N5O9/c1-9-11-12-13-14-15-24-18-28(43)36-25(16-20(3)4)31(44)38-27(19-41)33(46)40-30(23(8)42)34(47)37-26(17-21(5)6)32(45)39-29(22(7)10-2)35(48)49-24/h20-27,29-30,41-42H,9-19H2,1-8H3,(H,36,43)(H,37,47)(H,38,44)(H,39,45)(H,40,46)/t22-,23+,24+,25+,26+,27-,29-,30-/m0/s1
InChIKeyYYMQJCKOEJZMAW-JHBMRMHWSA-N
MW697.92 g/mol
LogP1.60
Rot. Bonds14

About (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 122177562) has the molecular formula C35H63N5O9 and a molecular weight of 697.92 g/mol. Its IUPAC name is (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID122177562
Molecular FormulaC35H63N5O9
Molecular Weight697.92 g/mol
Exact Mass697.46
IUPAC Name(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C35H63N5O9/c1-9-11-12-13-14-15-24-18-28(43)36-25(16-20(3)4)31(44)38-27(19-41)33(46)40-30(23(8)42)34(47)37-26(17-21(5)6)32(45)39-29(22(7)10-2)35(48)49-24/h20-27,29-30,41-42H,9-19H2,1-8H3,(H,36,43)(H,37,47)(H,38,44)(H,39,45)(H,40,46)/t22-,23+,24+,25+,26+,27-,29-,30-/m0/s1
InChIKeyYYMQJCKOEJZMAW-JHBMRMHWSA-N
XLogP1.60
TPSA212.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.92
LogP ≤ 51.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 122177562) is (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1.
What is the InChIKey of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is YYMQJCKOEJZMAW-JHBMRMHWSA-N. The full InChI is InChI=1S/C35H63N5O9/c1-9-11-12-13-14-15-24-18-28(43)36-25(16-20(3)4)31(44)38-27(19-41)33(46)40-30(23(8)42)34(47)37-26(17-21(5)6)32(45)39-29(22(7)10-2)35(48)49-24/h20-27,29-30,41-42H,9-19H2,1-8H3,(H,36,43)(H,37,47)(H,38,44)(H,39,45)(H,40,46)/t22-,23+,24+,25+,26+,27-,29-,30-/m0/s1.
What are the key properties of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 697.92 g/mol, XLogP of 1.60, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-19-heptyl-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 122177562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).