(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

C28H51N3O7 — CID 124823253

IUPAC(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
SMILESCCCCCCCCCC[C@H](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIInChI=1S/C28H51N3O7/c1-7-8-9-10-11-12-13-14-15-18(4)24-19(5)25(34)30-22(17(2)3)26(35)31-23(20(6)33)27(36)29-21(16-32)28(37)38-24/h17-24,32-33H,7-16H2,1-6H3,(H,29,36)(H,30,34)(H,31,35)/t18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyPVAWVKQDYYTSIE-IWMXCVPLSA-N
MW541.73 g/mol
LogP2.20
Rot. Bonds13

About (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

(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 (PubChem CID 124823253) has the molecular formula C28H51N3O7 and a molecular weight of 541.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124823253
Molecular FormulaC28H51N3O7
Molecular Weight541.73 g/mol
Exact Mass541.37
IUPAC Name(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
SMILESCCCCCCCCCC[C@H](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIInChI=1S/C28H51N3O7/c1-7-8-9-10-11-12-13-14-15-18(4)24-19(5)25(34)30-22(17(2)3)26(35)31-23(20(6)33)27(36)29-21(16-32)28(37)38-24/h17-24,32-33H,7-16H2,1-6H3,(H,29,36)(H,30,34)(H,31,35)/t18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyPVAWVKQDYYTSIE-IWMXCVPLSA-N
XLogP2.20
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
[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
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
(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-[(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
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
(3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
CID 95224717
2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
CID 162815504
[(3S,6R,9S,12S,13R,14R,15R)-13-hydroxy-12,14-dimethyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-[(1S)-1-sulfooxyethyl]-15-tridecyl-1-oxa-4,7,10-triazacyclopentadec-3-yl]methyl acetate
CID 162860455
(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
(4R)-5-[[(3S,6R,9S,12R,15S,18R,21S,22S)-3-[(2R)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 44585541

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCC[C@H](C)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is PVAWVKQDYYTSIE-IWMXCVPLSA-N. The full InChI is InChI=1S/C28H51N3O7/c1-7-8-9-10-11-12-13-14-15-18(4)24-19(5)25(34)30-22(17(2)3)26(35)31-23(20(6)33)27(36)29-21(16-32)28(37)38-24/h17-24,32-33H,7-16H2,1-6H3,(H,29,36)(H,30,34)(H,31,35)/t18-,19+,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.73 g/mol, XLogP of 2.20, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124823253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).