(2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol

C31H48O5 — CID 10839125

IUPAC(2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol
SMILESC/C=C/[C@@H]1O[C@H]([C@H](O)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=C[C@H](OC(C)C)O2)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C31H48O5/c1-8-11-29-25(7)28(33)20-30(36-29)27(32)14-9-12-22(4)18-24(6)19-23(5)16-17-26-13-10-15-31(35-26)34-21(2)3/h8-12,14-17,19,21,24-33H,13,18,20H2,1-7H3/b11-8+,14-9+,17-16+,22-12+,23-19-/t24-,25+,26-,27-,28-,29+,30+,31-/m1/s1
InChIKeyJMRJDVDNTKCLJA-KFQFURJVSA-N
MW500.72 g/mol
LogP6.21
Rot. Bonds11

About (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol

(2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol (PubChem CID 10839125) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol.

Molecular Properties

Compound Name(2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol
PubChem CID10839125
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name(2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol
SMILESC/C=C/[C@@H]1O[C@H]([C@H](O)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=C[C@H](OC(C)C)O2)C[C@@H](O)[C@@H]1C
InChIInChI=1S/C31H48O5/c1-8-11-29-25(7)28(33)20-30(36-29)27(32)14-9-12-22(4)18-24(6)19-23(5)16-17-26-13-10-15-31(35-26)34-21(2)3/h8-12,14-17,19,21,24-33H,13,18,20H2,1-7H3/b11-8+,14-9+,17-16+,22-12+,23-19-/t24-,25+,26-,27-,28-,29+,30+,31-/m1/s1
InChIKeyJMRJDVDNTKCLJA-KFQFURJVSA-N
XLogP6.21
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol with MolForge

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Related Compounds

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CID 6474647
Staphylionoside E
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umbellacins G
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(3S,4R,5S,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
CID 101048435
(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102479576
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(1R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-enoxy]oxane-3,4,5-triol
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2-Hydroxymyxol 2'-methylpentoside
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(2R,3R,4S,5S,6R)-2-[(1S,2R)-2-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162998060

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol?
The IUPAC name of (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol (CID 10839125) is (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol.
What is the SMILES notation for (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol?
The canonical SMILES for (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol is C/C=C/[C@@H]1O[C@H]([C@H](O)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H]2CC=C[C@H](OC(C)C)O2)C[C@@H](O)[C@@H]1C.
What is the InChIKey of (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol?
The InChIKey is JMRJDVDNTKCLJA-KFQFURJVSA-N. The full InChI is InChI=1S/C31H48O5/c1-8-11-29-25(7)28(33)20-30(36-29)27(32)14-9-12-22(4)18-24(6)19-23(5)16-17-26-13-10-15-31(35-26)34-21(2)3/h8-12,14-17,19,21,24-33H,13,18,20H2,1-7H3/b11-8+,14-9+,17-16+,22-12+,23-19-/t24-,25+,26-,27-,28-,29+,30+,31-/m1/s1.
What are the key properties of (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol?
(2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol has a molecular weight of 500.72 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol is sourced from PubChem (CID 10839125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).