(2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid

C32H49NO11 — CID 637448

About (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid

(2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid (PubChem CID 637448) has the molecular formula C32H49NO11 and a molecular weight of 623.74 g/mol. Its IUPAC name is (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid.

Molecular Properties

• Compound Name: (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid
• PubChem CID: 637448
• Molecular Formula: C32H49NO11
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.33
• IUPAC Name: (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid
• SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](/C=C/C/C=C/C=C/C(=O)O)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/b11-9+,14-12+,15-13+/t20-,21-,22+,23-,25+,26+,27-,28-,30+,32-/m1/s1
• InChIKey: PSOMSXIQCPHRCJ-KEMHIJOPSA-N
• XLogP: 2.86
• TPSA: 151.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid?

The IUPAC name of (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid (CID 637448) is (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid.

What is the SMILES notation for (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid?

The canonical SMILES for (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid is C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](/C=C/C/C=C/C=C/C(=O)O)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid?

The InChIKey is PSOMSXIQCPHRCJ-KEMHIJOPSA-N. The full InChI is InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/b11-9+,14-12+,15-13+/t20-,21-,22+,23-,25+,26+,27-,28-,30+,32-/m1/s1.

What are the key properties of (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid?

(2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid has a molecular weight of 623.74 g/mol, XLogP of 2.86, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,7E,9R)-10-[(4S,4aS,6R,8S,8aR)-4-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-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]-9-methoxydeca-2,4,7-trienoic acid is sourced from PubChem (CID 637448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).