(3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one

C38H56O4 — CID 59226783

IUPAC(3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one
SMILESCC/C(C)=C/C=C(\C)[C@H]1OC(=O)/C(C)=C/[C@H](C)/C=C/C(C)=C/[C@@H](OC)C/C=C/C(C)=C\CC[C@H](OC)/C=C/C=C/[C@@H]1C
InChIInChI=1S/C38H56O4/c1-11-28(2)24-25-33(7)37-32(6)18-12-13-19-35(40-9)20-14-16-29(3)17-15-21-36(41-10)27-31(5)23-22-30(4)26-34(8)38(39)42-37/h12-13,15-19,22-27,30,32,35-37H,11,14,20-21H2,1-10H3/b17-15+,18-12+,19-13+,23-22+,28-24+,29-16-,31-27+,33-25+,34-26+/t30-,32+,35-,36+,37+/m1/s1
InChIKeyRYZYYGCXZFKRDL-RTWKXFMASA-N
MW576.86 g/mol
LogP9.75
Rot. Bonds5

About (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one

(3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one (PubChem CID 59226783) has the molecular formula C38H56O4 and a molecular weight of 576.86 g/mol. Its IUPAC name is (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one.

Molecular Properties

Compound Name(3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one
PubChem CID59226783
Molecular FormulaC38H56O4
Molecular Weight576.86 g/mol
Exact Mass576.42
IUPAC Name(3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one
SMILESCC/C(C)=C/C=C(\C)[C@H]1OC(=O)/C(C)=C/[C@H](C)/C=C/C(C)=C/[C@@H](OC)C/C=C/C(C)=C\CC[C@H](OC)/C=C/C=C/[C@@H]1C
InChIInChI=1S/C38H56O4/c1-11-28(2)24-25-33(7)37-32(6)18-12-13-19-35(40-9)20-14-16-29(3)17-15-21-36(41-10)27-31(5)23-22-30(4)26-34(8)38(39)42-37/h12-13,15-19,22-27,30,32,35-37H,11,14,20-21H2,1-10H3/b17-15+,18-12+,19-13+,23-22+,28-24+,29-16-,31-27+,33-25+,34-26+/t30-,32+,35-,36+,37+/m1/s1
InChIKeyRYZYYGCXZFKRDL-RTWKXFMASA-N
XLogP9.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one?
The IUPAC name of (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one (CID 59226783) is (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one.
What is the SMILES notation for (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one?
The canonical SMILES for (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one is CC/C(C)=C/C=C(\C)[C@H]1OC(=O)/C(C)=C/[C@H](C)/C=C/C(C)=C/[C@@H](OC)C/C=C/C(C)=C\CC[C@H](OC)/C=C/C=C/[C@@H]1C.
What is the InChIKey of (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one?
The InChIKey is RYZYYGCXZFKRDL-RTWKXFMASA-N. The full InChI is InChI=1S/C38H56O4/c1-11-28(2)24-25-33(7)37-32(6)18-12-13-19-35(40-9)20-14-16-29(3)17-15-21-36(41-10)27-31(5)23-22-30(4)26-34(8)38(39)42-37/h12-13,15-19,22-27,30,32,35-37H,11,14,20-21H2,1-10H3/b17-15+,18-12+,19-13+,23-22+,28-24+,29-16-,31-27+,33-25+,34-26+/t30-,32+,35-,36+,37+/m1/s1.
What are the key properties of (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one?
(3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one has a molecular weight of 576.86 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6E,8E,10S,12E,14Z,18S,19E,21E,23S,24S)-10,18-dimethoxy-3,5,8,14,23-pentamethyl-24-[(2E,4E)-5-methylhepta-2,4-dien-2-yl]-1-oxacyclotetracosa-3,6,8,12,14,19,21-heptaen-2-one is sourced from PubChem (CID 59226783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).