(2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid

C30H45NO10 — CID 143918704

IUPAC(2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid
SMILESC=C1C[C@](O)(C(O)C(=O)N[C@H]2COCO[C@@H]3CC4(CC4)C(CC(O)CCC/C=C/C=C/C(=O)O)O[C@H]23)OC(C)C1C
InChIInChI=1S/C30H45NO10/c1-18-14-30(37,41-20(3)19(18)2)27(35)28(36)31-22-16-38-17-39-23-15-29(11-12-29)24(40-26(22)23)13-21(32)9-7-5-4-6-8-10-25(33)34/h4,6,8,10,19-24,26-27,32,35,37H,1,5,7,9,11-17H2,2-3H3,(H,31,36)(H,33,34)/b6-4+,10-8+/t19?,20?,21?,22-,23+,24?,26+,27?,30+/m0/s1
InChIKeyZKDXFLQJNOXJSA-CAIQXRDQSA-N
MW579.69 g/mol
LogP1.95
Rot. Bonds11

About (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid

(2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid (PubChem CID 143918704) has the molecular formula C30H45NO10 and a molecular weight of 579.69 g/mol. Its IUPAC name is (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid
PubChem CID143918704
Molecular FormulaC30H45NO10
Molecular Weight579.69 g/mol
Exact Mass579.30
IUPAC Name(2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid
SMILESC=C1C[C@](O)(C(O)C(=O)N[C@H]2COCO[C@@H]3CC4(CC4)C(CC(O)CCC/C=C/C=C/C(=O)O)O[C@H]23)OC(C)C1C
InChIInChI=1S/C30H45NO10/c1-18-14-30(37,41-20(3)19(18)2)27(35)28(36)31-22-16-38-17-39-23-15-29(11-12-29)24(40-26(22)23)13-21(32)9-7-5-4-6-8-10-25(33)34/h4,6,8,10,19-24,26-27,32,35,37H,1,5,7,9,11-17H2,2-3H3,(H,31,36)(H,33,34)/b6-4+,10-8+/t19?,20?,21?,22-,23+,24?,26+,27?,30+/m0/s1
InChIKeyZKDXFLQJNOXJSA-CAIQXRDQSA-N
XLogP1.95
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid (CID 143918704) is (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid is C=C1C[C@](O)(C(O)C(=O)N[C@H]2COCO[C@@H]3CC4(CC4)C(CC(O)CCC/C=C/C=C/C(=O)O)O[C@H]23)OC(C)C1C.
What is the InChIKey of (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid?
The InChIKey is ZKDXFLQJNOXJSA-CAIQXRDQSA-N. The full InChI is InChI=1S/C30H45NO10/c1-18-14-30(37,41-20(3)19(18)2)27(35)28(36)31-22-16-38-17-39-23-15-29(11-12-29)24(40-26(22)23)13-21(32)9-7-5-4-6-8-10-25(33)34/h4,6,8,10,19-24,26-27,32,35,37H,1,5,7,9,11-17H2,2-3H3,(H,31,36)(H,33,34)/b6-4+,10-8+/t19?,20?,21?,22-,23+,24?,26+,27?,30+/m0/s1.
What are the key properties of (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid?
(2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid has a molecular weight of 579.69 g/mol, XLogP of 1.95, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid is sourced from PubChem (CID 143918704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).