(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one

C19H31NO5 — CID 10689931

IUPAC(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one
SMILESC[13CH2]C[13CH2]C[13CH2]C[13CH2]C/[13CH]=C/[13CH]=C/[13C](=O)[C@@]1(O)[C@@H](O)[C@H](CO)N[13C]1=O
InChIInChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)19(25)17(23)15(14-21)20-18(19)24/h10-13,15,17,21,23,25H,2-9,14H2,1H3,(H,20,24)/b11-10+,13-12+/t15-,17-,19+/m0/s1/i2+1,4+1,6+1,8+1,10+1,12+1,16+1,18+1
InChIKeyROSLZQBQMUZUCK-BHUFBFHESA-N
MW361.40 g/mol
LogP1.39
Rot. Bonds12

About (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one

(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one (PubChem CID 10689931) has the molecular formula C19H31NO5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one
PubChem CID10689931
Molecular FormulaC19H31NO5
Molecular Weight361.40 g/mol
Exact Mass361.25
IUPAC Name(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one
SMILESC[13CH2]C[13CH2]C[13CH2]C[13CH2]C/[13CH]=C/[13CH]=C/[13C](=O)[C@@]1(O)[C@@H](O)[C@H](CO)N[13C]1=O
InChIInChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)19(25)17(23)15(14-21)20-18(19)24/h10-13,15,17,21,23,25H,2-9,14H2,1H3,(H,20,24)/b11-10+,13-12+/t15-,17-,19+/m0/s1/i2+1,4+1,6+1,8+1,10+1,12+1,16+1,18+1
InChIKeyROSLZQBQMUZUCK-BHUFBFHESA-N
XLogP1.39
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one with MolForge

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Related Compounds

3-dodeca-2,4,6,10-tetraenoyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-one
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(2E,4E)-icosa-2,4-dienoic acid
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tricosa-3,5,7,9,11,13-hexaen-2-one
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(2E,4E)-tetracosa-2,4-dienoic acid
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(2E,4E)-undeca-2,4-dienoic acid
CID 5312374
triaconta-2,4-dienoic acid
CID 54201076
pentadeca-3,5,7-trien-2-one
CID 91106763
pentadeca-2,4-dienoic acid
CID 54493784
(2E,4E,6E,8E,10E,12Z)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 122652013
azane;dodeca-2,4-dienoic acid
CID 174563549
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one?
The IUPAC name of (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one (CID 10689931) is (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one?
The canonical SMILES for (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one is C[13CH2]C[13CH2]C[13CH2]C[13CH2]C/[13CH]=C/[13CH]=C/[13C](=O)[C@@]1(O)[C@@H](O)[C@H](CO)N[13C]1=O.
What is the InChIKey of (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one?
The InChIKey is ROSLZQBQMUZUCK-BHUFBFHESA-N. The full InChI is InChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)19(25)17(23)15(14-21)20-18(19)24/h10-13,15,17,21,23,25H,2-9,14H2,1H3,(H,20,24)/b11-10+,13-12+/t15-,17-,19+/m0/s1/i2+1,4+1,6+1,8+1,10+1,12+1,16+1,18+1.
What are the key properties of (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one?
(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one has a molecular weight of 361.40 g/mol, XLogP of 1.39, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-(1,3,5,7,9,11,13-13C7)tetradeca-2,4-dienoyl](213C)azolidin-2-one is sourced from PubChem (CID 10689931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).