(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid

C31H51NO10 — CID 163011838

IUPAC(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](C[C@@H](O)CCC/C=C/C=C/C(=O)O)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)/b11-9+,15-13+/t20-,21-,22+,23+,24-,25-,27-,29+,31-/m1/s1
InChIKeyDOERNKDPZZWHPM-LLRZAKHOSA-N
MW597.75 g/mol
LogP3.10
Rot. Bonds15

About (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid

(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid (PubChem CID 163011838) has the molecular formula C31H51NO10 and a molecular weight of 597.75 g/mol. Its IUPAC name is (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid
PubChem CID163011838
Molecular FormulaC31H51NO10
Molecular Weight597.75 g/mol
Exact Mass597.35
IUPAC Name(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid
SMILESC=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](C[C@@H](O)CCC/C=C/C=C/C(=O)O)O2)O[C@H](C)[C@@H]1C
InChIInChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)/b11-9+,15-13+/t20-,21-,22+,23+,24-,25-,27-,29+,31-/m1/s1
InChIKeyDOERNKDPZZWHPM-LLRZAKHOSA-N
XLogP3.10
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid with MolForge

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Related Compounds

Theopederin K
CID 21629525
theopederin K methyl ester
CID 21629527
Theopederin L
CID 21629526
Spliceostatin D
CID 90123874
18-O-demethylpederin
CID 138319300
Onnamide F
CID 11114662
Pederin
CID 5381287
Mycalamide C
CID 10002037
Poecillastrin A
CID 9812601
Onnamide F methyl ester
CID 10919171
Poecillastrin B
CID 16664609
Poecillastrin C
CID 22833145

Frequently Asked Questions

What is the IUPAC name of (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid?
The IUPAC name of (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid (CID 163011838) is (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid?
The canonical SMILES for (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid is C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](OC)C(C)(C)[C@@H](C[C@@H](O)CCC/C=C/C=C/C(=O)O)O2)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid?
The InChIKey is DOERNKDPZZWHPM-LLRZAKHOSA-N. The full InChI is InChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)/b11-9+,15-13+/t20-,21-,22+,23+,24-,25-,27-,29+,31-/m1/s1.
What are the key properties of (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid?
(2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid has a molecular weight of 597.75 g/mol, XLogP of 3.10, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,9S)-9-hydroxy-10-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]deca-2,4-dienoic acid is sourced from PubChem (CID 163011838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).