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

C37H67N5O9 — CID 122177564

IUPAC(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](CCCCCCC(C)C)OC1=O
InChIInChI=1S/C37H67N5O9/c1-10-24(8)31-37(50)51-26(16-14-12-11-13-15-21(2)3)19-30(45)38-27(17-22(4)5)33(46)40-29(20-43)35(48)42-32(25(9)44)36(49)39-28(18-23(6)7)34(47)41-31/h21-29,31-32,43-44H,10-20H2,1-9H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/t24-,25+,26+,27+,28+,29-,31-,32-/m0/s1
InChIKeyBLKIHRGPCCFWOQ-JROHISDPSA-N
MW725.97 g/mol
LogP2.23
Rot. Bonds15

About (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-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]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 122177564) has the molecular formula C37H67N5O9 and a molecular weight of 725.97 g/mol. Its IUPAC name is (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-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]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
PubChem CID122177564
Molecular FormulaC37H67N5O9
Molecular Weight725.97 g/mol
Exact Mass725.49
IUPAC Name(3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](CCCCCCC(C)C)OC1=O
InChIInChI=1S/C37H67N5O9/c1-10-24(8)31-37(50)51-26(16-14-12-11-13-15-21(2)3)19-30(45)38-27(17-22(4)5)33(46)40-29(20-43)35(48)42-32(25(9)44)36(49)39-28(18-23(6)7)34(47)41-31/h21-29,31-32,43-44H,10-20H2,1-9H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/t24-,25+,26+,27+,28+,29-,31-,32-/m0/s1
InChIKeyBLKIHRGPCCFWOQ-JROHISDPSA-N
XLogP2.23
TPSA212.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.97
LogP ≤ 52.23
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]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-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]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 122177564) is (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-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]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-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]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](CCCCCCC(C)C)OC1=O.
What is the InChIKey of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-6,15-bis(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?
The InChIKey is BLKIHRGPCCFWOQ-JROHISDPSA-N. The full InChI is InChI=1S/C37H67N5O9/c1-10-24(8)31-37(50)51-26(16-14-12-11-13-15-21(2)3)19-30(45)38-27(17-22(4)5)33(46)40-29(20-43)35(48)42-32(25(9)44)36(49)39-28(18-23(6)7)34(47)41-31/h21-29,31-32,43-44H,10-20H2,1-9H3,(H,38,45)(H,39,49)(H,40,46)(H,41,47)(H,42,48)/t24-,25+,26+,27+,28+,29-,31-,32-/m0/s1.
What are the key properties of (3S,6R,9S,12S,15R,19R)-3-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-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]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-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 725.97 g/mol, XLogP of 2.23, 15 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]-9-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-19-(7-methyloctyl)-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 122177564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).