(1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one

C23H40O6 — CID 15548504

IUPAC(1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one
SMILESC/C1=C\[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]2O[C@](O)([C@H](C)C[C@@H]2C)[C@H](C)[C@H]1O
InChIInChI=1S/C23H40O6/c1-11-9-12(2)19(24)17(7)23(27)14(4)10-13(3)21(29-23)15(5)20(25)16(6)22(26)28-18(11)8/h9,11,13-21,24-25,27H,10H2,1-8H3/b12-9+/t11-,13-,14+,15-,16+,17+,18+,19-,20-,21-,23+/m0/s1
InChIKeyPDZHGKORODHUGZ-PJGWFDTMSA-N
MW412.57 g/mol
LogP2.89
Rot. Bonds

About (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one

(1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one (PubChem CID 15548504) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one.

Molecular Properties

Compound Name(1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one
PubChem CID15548504
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one
SMILESC/C1=C\[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]2O[C@](O)([C@H](C)C[C@@H]2C)[C@H](C)[C@H]1O
InChIInChI=1S/C23H40O6/c1-11-9-12(2)19(24)17(7)23(27)14(4)10-13(3)21(29-23)15(5)20(25)16(6)22(26)28-18(11)8/h9,11,13-21,24-25,27H,10H2,1-8H3/b12-9+/t11-,13-,14+,15-,16+,17+,18+,19-,20-,21-,23+/m0/s1
InChIKeyPDZHGKORODHUGZ-PJGWFDTMSA-N
XLogP2.89
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one?
The IUPAC name of (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one (CID 15548504) is (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one.
What is the SMILES notation for (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one?
The canonical SMILES for (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one is C/C1=C\[C@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]2O[C@](O)([C@H](C)C[C@@H]2C)[C@H](C)[C@H]1O.
What is the InChIKey of (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one?
The InChIKey is PDZHGKORODHUGZ-PJGWFDTMSA-N. The full InChI is InChI=1S/C23H40O6/c1-11-9-12(2)19(24)17(7)23(27)14(4)10-13(3)21(29-23)15(5)20(25)16(6)22(26)28-18(11)8/h9,11,13-21,24-25,27H,10H2,1-8H3/b12-9+/t11-,13-,14+,15-,16+,17+,18+,19-,20-,21-,23+/m0/s1.
What are the key properties of (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one?
(1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one has a molecular weight of 412.57 g/mol, XLogP of 2.89, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one is sourced from PubChem (CID 15548504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).