(3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one

C33H58O5 — CID 139586699

IUPAC(3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one
SMILESCC[C@H](C)C[C@H](C)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(C)=O
InChIInChI=1S/C33H58O5/c1-13-19(2)14-21(4)30(35)23(6)16-25(8)32(37)27(10)18-28(11)33(38)26(9)17-24(7)31(36)22(5)15-20(3)29(12)34/h15-19,21-23,26-27,30-33,35-38H,13-14H2,1-12H3/b20-15+,24-17+,25-16+,28-18+/t19-,21-,22-,23+,26-,27-,30+,31-,32+,33-/m0/s1
InChIKeyJRHOHMAJDUWMNY-OVNCBTQESA-N
MW534.82 g/mol
LogP6.42
Rot. Bonds16

About (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one

(3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one (PubChem CID 139586699) has the molecular formula C33H58O5 and a molecular weight of 534.82 g/mol. Its IUPAC name is (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one.

Molecular Properties

Compound Name(3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one
PubChem CID139586699
Molecular FormulaC33H58O5
Molecular Weight534.82 g/mol
Exact Mass534.43
IUPAC Name(3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one
SMILESCC[C@H](C)C[C@H](C)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(C)=O
InChIInChI=1S/C33H58O5/c1-13-19(2)14-21(4)30(35)23(6)16-25(8)32(37)27(10)18-28(11)33(38)26(9)17-24(7)31(36)22(5)15-20(3)29(12)34/h15-19,21-23,26-27,30-33,35-38H,13-14H2,1-12H3/b20-15+,24-17+,25-16+,28-18+/t19-,21-,22-,23+,26-,27-,30+,31-,32+,33-/m0/s1
InChIKeyJRHOHMAJDUWMNY-OVNCBTQESA-N
XLogP6.42
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.82
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one?
The IUPAC name of (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one (CID 139586699) is (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one.
What is the SMILES notation for (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one?
The canonical SMILES for (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one is CC[C@H](C)C[C@H](C)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(C)=O.
What is the InChIKey of (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one?
The InChIKey is JRHOHMAJDUWMNY-OVNCBTQESA-N. The full InChI is InChI=1S/C33H58O5/c1-13-19(2)14-21(4)30(35)23(6)16-25(8)32(37)27(10)18-28(11)33(38)26(9)17-24(7)31(36)22(5)15-20(3)29(12)34/h15-19,21-23,26-27,30-33,35-38H,13-14H2,1-12H3/b20-15+,24-17+,25-16+,28-18+/t19-,21-,22-,23+,26-,27-,30+,31-,32+,33-/m0/s1.
What are the key properties of (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one?
(3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one has a molecular weight of 534.82 g/mol, XLogP of 6.42, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6S,7E,9S,10S,11E,13S,14S,15E,17R,18R,19S,21S)-6,10,14,18-tetrahydroxy-3,5,7,9,11,13,15,17,19,21-decamethyltricosa-3,7,11,15-tetraen-2-one is sourced from PubChem (CID 139586699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).