(3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one

C29H42O5 — CID 177439517

IUPAC(3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
SMILESCC/C=C/[C@H]1C/C=C/C=C\C(OC)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1
InChIInChI=1S/C29H42O5/c1-6-7-17-25-18-9-8-10-19-26(33-5)29(32)28(31)24(4)16-12-15-22(2)13-11-14-23(3)20-21-27(30)34-25/h7-14,16-17,19-22,24-26,28-29,31-32H,6,15,18H2,1-5H3/b9-8+,13-11+,16-12+,17-7+,19-10-,21-20+,23-14+/t22-,24-,25-,26?,28-,29+/m0/s1
InChIKeyYHRYKMQBQALRPC-AZLBQNPMSA-N
MW470.65 g/mol
LogP5.39
Rot. Bonds3

About (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one

(3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (PubChem CID 177439517) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
PubChem CID177439517
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
SMILESCC/C=C/[C@H]1C/C=C/C=C\C(OC)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1
InChIInChI=1S/C29H42O5/c1-6-7-17-25-18-9-8-10-19-26(33-5)29(32)28(31)24(4)16-12-15-22(2)13-11-14-23(3)20-21-27(30)34-25/h7-14,16-17,19-22,24-26,28-29,31-32H,6,15,18H2,1-5H3/b9-8+,13-11+,16-12+,17-7+,19-10-,21-20+,23-14+/t22-,24-,25-,26?,28-,29+/m0/s1
InChIKeyYHRYKMQBQALRPC-AZLBQNPMSA-N
XLogP5.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one with MolForge

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Related Compounds

(3E,5E,7E,11E,17Z,19E)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
CID 56834470
(3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
CID 163186325
4-[(E,5S)-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohex-2-enyl]piperidine-2,6-dione
CID 44543733
(2S)-2-[10-[(1S,2S)-2-methylcyclopropyl]deca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 162888365
4-[(2S,5R)-2-hydroxy-5-[(2S,5S,6R,7S)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
CID 91051821
4-[(2R,5S)-2-hydroxy-5-[(2R,3Z,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
CID 44563521
(2S)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one
CID 91990026
[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
CID 162971676
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 6440856
(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 11229405
4-[(5S)-5-[(2R,5R,6S,7S)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
CID 53300295
4-[(5S)-5-[(2R,3Z,5S,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
CID 98774667

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The IUPAC name of (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (CID 177439517) is (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one.
What is the SMILES notation for (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The canonical SMILES for (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one is CC/C=C/[C@H]1C/C=C/C=C\C(OC)[C@@H](O)[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1.
What is the InChIKey of (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
The InChIKey is YHRYKMQBQALRPC-AZLBQNPMSA-N. The full InChI is InChI=1S/C29H42O5/c1-6-7-17-25-18-9-8-10-19-26(33-5)29(32)28(31)24(4)16-12-15-22(2)13-11-14-23(3)20-21-27(30)34-25/h7-14,16-17,19-22,24-26,28-29,31-32H,6,15,18H2,1-5H3/b9-8+,13-11+,16-12+,17-7+,19-10-,21-20+,23-14+/t22-,24-,25-,26?,28-,29+/m0/s1.
What are the key properties of (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?
(3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one has a molecular weight of 470.65 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9R,11E,13S,14S,15S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one is sourced from PubChem (CID 177439517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).