(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

C23H34O7 — CID 122608237

IUPAC(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
SMILESCO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@]2(/C(C)=C/[C@@H](C)[C@@H]([C@@H](C)O)OC1=O)[C@@H]3[C@H](O)[C@@H](C)[C@H]4O
InChIInChI=1S/C23H34O7/c1-10-8-11(2)23-14(9-16(28-5)22(27)29-20(10)13(4)24)6-7-15-17(23)18(25)12(3)19(26)21(15)30-23/h6-8,10,12-21,24-26H,9H2,1-5H3/b11-8+/t10-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,23+/m1/s1
InChIKeyLUCYVUUQBYQHOV-JDYHGCSWSA-N
MW422.52 g/mol
LogP1.21
Rot. Bonds2

About (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one (PubChem CID 122608237) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one.

Molecular Properties

Compound Name(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
PubChem CID122608237
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one
SMILESCO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@]2(/C(C)=C/[C@@H](C)[C@@H]([C@@H](C)O)OC1=O)[C@@H]3[C@H](O)[C@@H](C)[C@H]4O
InChIInChI=1S/C23H34O7/c1-10-8-11(2)23-14(9-16(28-5)22(27)29-20(10)13(4)24)6-7-15-17(23)18(25)12(3)19(26)21(15)30-23/h6-8,10,12-21,24-26H,9H2,1-5H3/b11-8+/t10-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,23+/m1/s1
InChIKeyLUCYVUUQBYQHOV-JDYHGCSWSA-N
XLogP1.21
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The IUPAC name of (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one (CID 122608237) is (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one.
What is the SMILES notation for (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The canonical SMILES for (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one is CO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@]2(/C(C)=C/[C@@H](C)[C@@H]([C@@H](C)O)OC1=O)[C@@H]3[C@H](O)[C@@H](C)[C@H]4O.
What is the InChIKey of (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
The InChIKey is LUCYVUUQBYQHOV-JDYHGCSWSA-N. The full InChI is InChI=1S/C23H34O7/c1-10-8-11(2)23-14(9-16(28-5)22(27)29-20(10)13(4)24)6-7-15-17(23)18(25)12(3)19(26)21(15)30-23/h6-8,10,12-21,24-26H,9H2,1-5H3/b11-8+/t10-,12-,13-,14-,15-,16+,17+,18-,19-,20+,21-,23+/m1/s1.
What are the key properties of (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one?
(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one has a molecular weight of 422.52 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-4,6-dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one is sourced from PubChem (CID 122608237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).