(2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid

C32H51NO11 — CID 10579808

IUPAC(2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid
SMILESC=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCCCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChIInChI=1S/C32H51NO11/c1-19-17-32(39,44-21(3)20(19)2)27(37)29(38)33-30-26-25(41-18-42-30)28(40-6)31(4,5)23(43-26)16-22(34)14-12-10-8-7-9-11-13-15-24(35)36/h9,11,13,15,20-23,25-28,30,34,37,39H,1,7-8,10,12,14,16-18H2,2-6H3,(H,33,38)(H,35,36)/b11-9+,15-13+/t20-,21-,22-,23-,25+,26+,27-,28-,30+,32-/m1/s1
InChIKeySDDFXIKNCCXKIS-JDJBHCDCSA-N
MW625.76 g/mol
LogP2.56
Rot. Bonds14

About (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid

(2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid (PubChem CID 10579808) has the molecular formula C32H51NO11 and a molecular weight of 625.76 g/mol. Its IUPAC name is (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid
PubChem CID10579808
Molecular FormulaC32H51NO11
Molecular Weight625.76 g/mol
Exact Mass625.35
IUPAC Name(2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid
SMILESC=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCCCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChIInChI=1S/C32H51NO11/c1-19-17-32(39,44-21(3)20(19)2)27(37)29(38)33-30-26-25(41-18-42-30)28(40-6)31(4,5)23(43-26)16-22(34)14-12-10-8-7-9-11-13-15-24(35)36/h9,11,13,15,20-23,25-28,30,34,37,39H,1,7-8,10,12,14,16-18H2,2-6H3,(H,33,38)(H,35,36)/b11-9+,15-13+/t20-,21-,22-,23-,25+,26+,27-,28-,30+,32-/m1/s1
InChIKeySDDFXIKNCCXKIS-JDJBHCDCSA-N
XLogP2.56
TPSA173.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.76
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid 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

Mycalamide A
CID 10345974
Mycalamide B
CID 11060358
Theopederin K
CID 21629525
theopederin K methyl ester
CID 21629527
Theopederin L
CID 21629526
Mycalamide D
CID 21603508
Onnamide F
CID 11114662
N2-((2E,4E,6E,11R)-12-((4S,4aS,6R,8S,8aR)-Hexahydro-4-(((2S)-2-hydroxy-2-((2R,5R,6R)-tetrahydro-2-methoxy-5,6-dimethyl-4-methylene-2H-pyran-2-yl)acetyl)amino)-8-methoxy-7,7-dimethylpyrano(3,2-d)-1,3-dioxin-6-yl)-11-hydroxy-1-oxo-2,4,6-dodecatrien-1-yl)-L-arginine
CID 10373128
Theopederin B
CID 10257500
(2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
CID 44583760
Onnamide F methyl ester
CID 10919171
11-oxo-onnamide A
CID 23427557

Frequently Asked Questions

What is the IUPAC name of (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid?
The IUPAC name of (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid (CID 10579808) is (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid is C=C1C[C@](O)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCCCC/C=C/C=C/C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid?
The InChIKey is SDDFXIKNCCXKIS-JDJBHCDCSA-N. The full InChI is InChI=1S/C32H51NO11/c1-19-17-32(39,44-21(3)20(19)2)27(37)29(38)33-30-26-25(41-18-42-30)28(40-6)31(4,5)23(43-26)16-22(34)14-12-10-8-7-9-11-13-15-24(35)36/h9,11,13,15,20-23,25-28,30,34,37,39H,1,7-8,10,12,14,16-18H2,2-6H3,(H,33,38)(H,35,36)/b11-9+,15-13+/t20-,21-,22-,23-,25+,26+,27-,28-,30+,32-/m1/s1.
What are the key properties of (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid?
(2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid has a molecular weight of 625.76 g/mol, XLogP of 2.56, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,11R)-12-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]-11-hydroxydodeca-2,4-dienoic acid is sourced from PubChem (CID 10579808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).