(7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione

C34H56O4 — CID 170209426

IUPAC(7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione
SMILESCC/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C(=O)CC(O)/C(C)=C/CC(=O)CCC(C)CC1CCCC(OC)C1
InChIInChI=1S/C34H56O4/c1-8-25(2)13-10-9-11-14-26(3)21-29(6)34(37)24-33(36)28(5)18-20-31(35)19-17-27(4)22-30-15-12-16-32(23-30)38-7/h9-11,13-14,18,26-27,29-30,32-33,36H,8,12,15-17,19-24H2,1-7H3/b10-9+,14-11+,25-13+,28-18+/t26-,27?,29?,30?,32?,33?/m1/s1
InChIKeyBPFPBICVWBMDAK-XVLBMELLSA-N
MW528.82 g/mol
LogP8.35
Rot. Bonds18

About (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione

(7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione (PubChem CID 170209426) has the molecular formula C34H56O4 and a molecular weight of 528.82 g/mol. Its IUPAC name is (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione.

Molecular Properties

Compound Name(7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione
PubChem CID170209426
Molecular FormulaC34H56O4
Molecular Weight528.82 g/mol
Exact Mass528.42
IUPAC Name(7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione
SMILESCC/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C(=O)CC(O)/C(C)=C/CC(=O)CCC(C)CC1CCCC(OC)C1
InChIInChI=1S/C34H56O4/c1-8-25(2)13-10-9-11-14-26(3)21-29(6)34(37)24-33(36)28(5)18-20-31(35)19-17-27(4)22-30-15-12-16-32(23-30)38-7/h9-11,13-14,18,26-27,29-30,32-33,36H,8,12,15-17,19-24H2,1-7H3/b10-9+,14-11+,25-13+,28-18+/t26-,27?,29?,30?,32?,33?/m1/s1
InChIKeyBPFPBICVWBMDAK-XVLBMELLSA-N
XLogP8.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione?
The IUPAC name of (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione (CID 170209426) is (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione.
What is the SMILES notation for (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione?
The canonical SMILES for (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione is CC/C(C)=C/C=C/C=C/[C@@H](C)CC(C)C(=O)CC(O)/C(C)=C/CC(=O)CCC(C)CC1CCCC(OC)C1.
What is the InChIKey of (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione?
The InChIKey is BPFPBICVWBMDAK-XVLBMELLSA-N. The full InChI is InChI=1S/C34H56O4/c1-8-25(2)13-10-9-11-14-26(3)21-29(6)34(37)24-33(36)28(5)18-20-31(35)19-17-27(4)22-30-15-12-16-32(23-30)38-7/h9-11,13-14,18,26-27,29-30,32-33,36H,8,12,15-17,19-24H2,1-7H3/b10-9+,14-11+,25-13+,28-18+/t26-,27?,29?,30?,32?,33?/m1/s1.
What are the key properties of (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione?
(7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione has a molecular weight of 528.82 g/mol, XLogP of 8.35, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione is sourced from PubChem (CID 170209426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).