(2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

C24H41N3O6S2 — CID 56682413

IUPAC(2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIInChI=1S/C24H41N3O6S2/c1-4-6-10-17-23(31)26-18(14-35)24(32)27-22(15(3)5-2)19(28)13-21(30)33-16(9-7-8-11-34)12-20(29)25-17/h7,9,15-19,22,28,34-35H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18+,19-,22+/m0/s1
InChIKeySOUWDYWQNTVVMP-RIRJJDMNSA-N
MW531.74 g/mol
LogP1.55
Rot. Bonds9

About (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

(2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (PubChem CID 56682413) has the molecular formula C24H41N3O6S2 and a molecular weight of 531.74 g/mol. Its IUPAC name is (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

Molecular Properties

Compound Name(2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
PubChem CID56682413
Molecular FormulaC24H41N3O6S2
Molecular Weight531.74 g/mol
Exact Mass531.24
IUPAC Name(2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O
InChIInChI=1S/C24H41N3O6S2/c1-4-6-10-17-23(31)26-18(14-35)24(32)27-22(15(3)5-2)19(28)13-21(30)33-16(9-7-8-11-34)12-20(29)25-17/h7,9,15-19,22,28,34-35H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18+,19-,22+/m0/s1
InChIKeySOUWDYWQNTVVMP-RIRJJDMNSA-N
XLogP1.55
TPSA133.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The IUPAC name of (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (CID 56682413) is (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.
What is the SMILES notation for (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The canonical SMILES for (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O.
What is the InChIKey of (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The InChIKey is SOUWDYWQNTVVMP-RIRJJDMNSA-N. The full InChI is InChI=1S/C24H41N3O6S2/c1-4-6-10-17-23(31)26-18(14-35)24(32)27-22(15(3)5-2)19(28)13-21(30)33-16(9-7-8-11-34)12-20(29)25-17/h7,9,15-19,22,28,34-35H,4-6,8,10-14H2,1-3H3,(H,25,29)(H,26,31)(H,27,32)/b9-7+/t15-,16+,17+,18+,19-,22+/m0/s1.
What are the key properties of (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
(2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone has a molecular weight of 531.74 g/mol, XLogP of 1.55, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is sourced from PubChem (CID 56682413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).