trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

C32H57N3O7 — CID 10627338

IUPACtrans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESC=C1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O
InChIInChI=1S/C32H57N3O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(37)21(4)28-22(5)29(38)34-26(20(2)3)30(39)35-27(24(7)36)31(40)33-23(6)32(41)42-28/h20-22,24-28,36-37H,6,8-19H2,1-5,7H3,(H,33,40)(H,34,38)(H,35,39)/t21?,22?,24-,25?,26+,27+,28?/m1/s1
InChIKeyPQPBSHSHOPBRGI-JAEQGKPRSA-N
MW595.82 g/mol
LogP3.88
Rot. Bonds16

About trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 10627338) has the molecular formula C32H57N3O7 and a molecular weight of 595.82 g/mol. Its IUPAC name is trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Nametrans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID10627338
Molecular FormulaC32H57N3O7
Molecular Weight595.82 g/mol
Exact Mass595.42
IUPAC Nametrans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESC=C1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O
InChIInChI=1S/C32H57N3O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(37)21(4)28-22(5)29(38)34-26(20(2)3)30(39)35-27(24(7)36)31(40)33-23(6)32(41)42-28/h20-22,24-28,36-37H,6,8-19H2,1-5,7H3,(H,33,40)(H,34,38)(H,35,39)/t21?,22?,24-,25?,26+,27+,28?/m1/s1
InChIKeyPQPBSHSHOPBRGI-JAEQGKPRSA-N
XLogP3.88
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.82
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone with MolForge

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

Launch Full Analysis

Related Compounds

(3S,6S,9S,12R,13S)-13-[(2S)-dodecan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 124823253
[13-(3-hydroxyhexadecan-2-yl)-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-(1-sulfooxyethyl)-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate
CID 85254467
19-hexyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 3058080
(6S,9S,12S,15S)-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 90475794
1-(3,4-dimethyl-5-methylideneoxolan-2-yl)-2-methyloctadecan-1-ol
CID 123485185
(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-19-hexyl-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-18-methyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 508508
N-[(3S,6R,9S,12R,15S,16R)-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-3,6-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]dodecanamide
CID 162814623
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
(3R,6S,9E)-14-(1-hydroxy-4-methyldecan-3-yl)-6-methyl-11-methylidene-3-propan-2-yl-1-oxa-4,7,12-triazacyclotetradec-9-ene-2,5,8,13-tetrone
CID 139583249
(3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione
CID 129321124
(6S,9S,12S,15S,18R,19R)-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 155209977
N-[(3R,6R,9S,12R,15S,16R)-3-[(2S)-butan-2-yl]-9,12-bis(hydroxymethyl)-16-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]octanamide
CID 162966191

Frequently Asked Questions

What is the IUPAC name of trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 10627338) is trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is C=C1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)C(C)C(C(C)C(O)CCCCCCCCCCCCC)OC1=O.
What is the InChIKey of trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is PQPBSHSHOPBRGI-JAEQGKPRSA-N. The full InChI is InChI=1S/C32H57N3O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-25(37)21(4)28-22(5)29(38)34-26(20(2)3)30(39)35-27(24(7)36)31(40)33-23(6)32(41)42-28/h20-22,24-28,36-37H,6,8-19H2,1-5,7H3,(H,33,40)(H,34,38)(H,35,39)/t21?,22?,24-,25?,26+,27+,28?/m1/s1.
What are the key properties of trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 595.82 g/mol, XLogP of 3.88, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(6S,9S)-6-[(1R)-1-hydroxyethyl]-13-(3-hydroxyhexadecan-2-yl)-12-methyl-3-methylidene-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 10627338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).