(4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene

C31H60O7 — CID 11763299

IUPAC(4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene
SMILESC=CC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](OC)/C(C)=C/CCCCC)OC)OC)OC)OC)OC)OC
InChIInChI=1S/C31H60O7/c1-11-13-14-15-17-24(3)31(38-10)23-30(37-9)22-29(36-8)21-28(35-7)20-27(34-6)19-26(33-5)18-25(32-4)16-12-2/h12,17,25-31H,2,11,13-16,18-23H2,1,3-10H3/b24-17+/t25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyBHBZIDHROZIXAX-IGRWVNROSA-N
MW544.81 g/mol
LogP6.53
Rot. Bonds26

About (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene

(4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene (PubChem CID 11763299) has the molecular formula C31H60O7 and a molecular weight of 544.81 g/mol. Its IUPAC name is (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene.

Molecular Properties

Compound Name(4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene
PubChem CID11763299
Molecular FormulaC31H60O7
Molecular Weight544.81 g/mol
Exact Mass544.43
IUPAC Name(4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene
SMILESC=CC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](OC)/C(C)=C/CCCCC)OC)OC)OC)OC)OC)OC
InChIInChI=1S/C31H60O7/c1-11-13-14-15-17-24(3)31(38-10)23-30(37-9)22-29(36-8)21-28(35-7)20-27(34-6)19-26(33-5)18-25(32-4)16-12-2/h12,17,25-31H,2,11,13-16,18-23H2,1,3-10H3/b24-17+/t25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKeyBHBZIDHROZIXAX-IGRWVNROSA-N
XLogP6.53
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene with MolForge

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Related Compounds

4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene
CID 73090780
methanidyl-[(2E,4E,6E,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-5,7-dimethylheptadeca-2,4,6,16-tetraen-2-yl]azanium
CID 163141413
4-methoxynon-1-ene
CID 13284925
(4S,6R,8R,10R,12R,14R)-6,8,10,12,14-pentamethoxy-4-(methoxymethoxy)nonadec-1-ene
CID 46844562
(4S,6R)-6-methoxydodec-1-en-4-ol
CID 11095973
(E)-2-[(E)-pentadec-2-en-2-yl]oxypentadec-2-ene
CID 90470665
2,3,4-trimethyldeca-1,4-diene
CID 123573024
[(E)-oct-2-en-2-yl] prop-2-enoate
CID 50900903
(Z)-2-methoxyhept-2-ene
CID 21160203
7,8-dimethyltridec-6-ene
CID 123214902
2,3,4-trimethyldec-4-ene
CID 123648620
2-ethoxypent-4-en-1-ol;1-oct-1-enoxyoct-1-ene
CID 174933890

Frequently Asked Questions

What is the IUPAC name of (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene?
The IUPAC name of (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene (CID 11763299) is (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene.
What is the SMILES notation for (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene?
The canonical SMILES for (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene is C=CC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](OC)/C(C)=C/CCCCC)OC)OC)OC)OC)OC)OC.
What is the InChIKey of (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene?
The InChIKey is BHBZIDHROZIXAX-IGRWVNROSA-N. The full InChI is InChI=1S/C31H60O7/c1-11-13-14-15-17-24(3)31(38-10)23-30(37-9)22-29(36-8)21-28(35-7)20-27(34-6)19-26(33-5)18-25(32-4)16-12-2/h12,17,25-31H,2,11,13-16,18-23H2,1,3-10H3/b24-17+/t25-,26-,27-,28-,29-,30-,31-/m0/s1.
What are the key properties of (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene?
(4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene has a molecular weight of 544.81 g/mol, XLogP of 6.53, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,8S,10S,12S,14S,16S,17E)-4,6,8,10,12,14,16-heptamethoxy-17-methyltricosa-1,17-diene is sourced from PubChem (CID 11763299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).