(1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

C40H62O9 — CID 162917137

IUPAC(1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC/C1=C/CC[C@](C)(O)[C@@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@@H](CC[C@@]1(O)C(=O)O[C@H]3C[C@H]1CC[C@]1(C)O[C@H]1CC/C(C)=C\CC[C@@]3(C)O)C(=O)O2
InChIInChI=1S/C40H62O9/c1-25-9-7-18-36(3,43)32-23-27(15-20-38(5)30(48-38)13-11-25)29(34(41)46-32)17-22-40(45)28-16-21-39(6)31(49-39)14-12-26(2)10-8-19-37(4,44)33(24-28)47-35(40)42/h9-10,27-33,43-45H,7-8,11-24H2,1-6H3/b25-9-,26-10-/t27-,28-,29-,30+,31+,32+,33+,36+,37-,38+,39+,40+/m1/s1
InChIKeyRWILLILBLITYLA-XIMRBNBDSA-N
MW686.93 g/mol
LogP6.40
Rot. Bonds3

About (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one

(1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (PubChem CID 162917137) has the molecular formula C40H62O9 and a molecular weight of 686.93 g/mol. Its IUPAC name is (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.

Molecular Properties

Compound Name(1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
PubChem CID162917137
Molecular FormulaC40H62O9
Molecular Weight686.93 g/mol
Exact Mass686.44
IUPAC Name(1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
SMILESC/C1=C/CC[C@](C)(O)[C@@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@@H](CC[C@@]1(O)C(=O)O[C@H]3C[C@H]1CC[C@]1(C)O[C@H]1CC/C(C)=C\CC[C@@]3(C)O)C(=O)O2
InChIInChI=1S/C40H62O9/c1-25-9-7-18-36(3,43)32-23-27(15-20-38(5)30(48-38)13-11-25)29(34(41)46-32)17-22-40(45)28-16-21-39(6)31(49-39)14-12-26(2)10-8-19-37(4,44)33(24-28)47-35(40)42/h9-10,27-33,43-45H,7-8,11-24H2,1-6H3/b25-9-,26-10-/t27-,28-,29-,30+,31+,32+,33+,36+,37-,38+,39+,40+/m1/s1
InChIKeyRWILLILBLITYLA-XIMRBNBDSA-N
XLogP6.40
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.93
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dihydrosinularin
CID 134775382
(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 101290203
(1R,4S,6S,9Z,13S,14S,17R)-17-[2-[(1R,4S,6S,9E,13S,14S,17S)-13,17-dihydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 102394757
(1R,4S,6S,9E,13S,14R,17R)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 162949576
(9Z)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 5914543
(1R,4S,9Z,13S,14R,17S)-13-Hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 6438584
(9E)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 5358849
13-Hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 323662
4-[(3R)-3-[[(1R,2S)-2-(4,7-dimethyloct-6-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 53917922
4-[(3R)-3-[[(1R,2S)-2-(9-methyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 54093130
4-[(3R)-3-[[(1R,2S)-2-(4,8-dimethylnon-7-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 54131432
4-[(3R)-3-[[(1R,2S)-2-(5,9-dimethyldec-8-enyl)-5-methylidenecyclopentyl]methyl]oxiran-2-yl]-2,2-bis(oxan-2-yloxy)butanoic acid
CID 54376225

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The IUPAC name of (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one (CID 162917137) is (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one.
What is the SMILES notation for (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The canonical SMILES for (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is C/C1=C/CC[C@](C)(O)[C@@H]2C[C@@H](CC[C@]3(C)O[C@H]3CC1)[C@@H](CC[C@@]1(O)C(=O)O[C@H]3C[C@H]1CC[C@]1(C)O[C@H]1CC/C(C)=C\CC[C@@]3(C)O)C(=O)O2.
What is the InChIKey of (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
The InChIKey is RWILLILBLITYLA-XIMRBNBDSA-N. The full InChI is InChI=1S/C40H62O9/c1-25-9-7-18-36(3,43)32-23-27(15-20-38(5)30(48-38)13-11-25)29(34(41)46-32)17-22-40(45)28-16-21-39(6)31(49-39)14-12-26(2)10-8-19-37(4,44)33(24-28)47-35(40)42/h9-10,27-33,43-45H,7-8,11-24H2,1-6H3/b25-9-,26-10-/t27-,28-,29-,30+,31+,32+,33+,36+,37-,38+,39+,40+/m1/s1.
What are the key properties of (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one?
(1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one has a molecular weight of 686.93 g/mol, XLogP of 6.40, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,9Z,13R,14S,17S)-13,17-dihydroxy-17-[2-[(1R,4S,6S,9Z,13S,14S,17R)-13-hydroxy-4,9,13-trimethyl-16-oxo-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-17-yl]ethyl]-4,9,13-trimethyl-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one is sourced from PubChem (CID 162917137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).