(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one

C30H44O5 — CID 155535066

IUPAC(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one
SMILESCO[C@@H]1/C(C)=C/C=C/CCOC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@@H]1C
InChIInChI=1S/C30H44O5/c1-21-12-11-14-29(33)35-17-10-8-9-13-24(4)30(34-7)26(6)27(31)16-15-22(2)18-23(3)19-25(5)28(32)20-21/h8-9,11-13,15-16,18-20,25-28,30-32H,10,14,17H2,1-7H3/b9-8+,12-11+,16-15+,21-20+,22-18-,23-19-,24-13+/t25-,26-,27+,28+,30+/m0/s1
InChIKeyYEYUXRUNTCBNSI-GNVMUULTSA-N
MW484.68 g/mol
LogP5.79
Rot. Bonds1

About (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one

(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one (PubChem CID 155535066) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one.

Molecular Properties

Compound Name(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one
PubChem CID155535066
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one
SMILESCO[C@@H]1/C(C)=C/C=C/CCOC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@@H]1C
InChIInChI=1S/C30H44O5/c1-21-12-11-14-29(33)35-17-10-8-9-13-24(4)30(34-7)26(6)27(31)16-15-22(2)18-23(3)19-25(5)28(32)20-21/h8-9,11-13,15-16,18-20,25-28,30-32H,10,14,17H2,1-7H3/b9-8+,12-11+,16-15+,21-20+,22-18-,23-19-,24-13+/t25-,26-,27+,28+,30+/m0/s1
InChIKeyYEYUXRUNTCBNSI-GNVMUULTSA-N
XLogP5.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one?
The IUPAC name of (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one (CID 155535066) is (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one.
What is the SMILES notation for (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one?
The canonical SMILES for (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one is CO[C@@H]1/C(C)=C/C=C/CCOC(=O)C/C=C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@@H]1C.
What is the InChIKey of (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one?
The InChIKey is YEYUXRUNTCBNSI-GNVMUULTSA-N. The full InChI is InChI=1S/C30H44O5/c1-21-12-11-14-29(33)35-17-10-8-9-13-24(4)30(34-7)26(6)27(31)16-15-22(2)18-23(3)19-25(5)28(32)20-21/h8-9,11-13,15-16,18-20,25-28,30-32H,10,14,17H2,1-7H3/b9-8+,12-11+,16-15+,21-20+,22-18-,23-19-,24-13+/t25-,26-,27+,28+,30+/m0/s1.
What are the key properties of (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one?
(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one has a molecular weight of 484.68 g/mol, XLogP of 5.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one is sourced from PubChem (CID 155535066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).