(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

C28H46O7 — CID 10368496

IUPAC(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESCC[C@H]1[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)CO)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@H]1O
InChIInChI=1S/C28H46O7/c1-9-22-25(30)19(4)13-17(2)11-10-12-23(33-7)27(21(6)16-29)35-28(32)24(34-8)15-18(3)14-20(5)26(22)31/h10-12,14-15,19-23,25-27,29-31H,9,13,16H2,1-8H3/b12-10+,17-11+,18-14+,24-15-/t19-,20-,21+,22+,23+,25+,26-,27-/m1/s1
InChIKeyPTZSPTKHUQNZRB-WAVYREGNSA-N
MW494.67 g/mol
LogP3.94
Rot. Bonds5

About (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (PubChem CID 10368496) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
PubChem CID10368496
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESCC[C@H]1[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)CO)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@H]1O
InChIInChI=1S/C28H46O7/c1-9-22-25(30)19(4)13-17(2)11-10-12-23(33-7)27(21(6)16-29)35-28(32)24(34-8)15-18(3)14-20(5)26(22)31/h10-12,14-15,19-23,25-27,29-31H,9,13,16H2,1-8H3/b12-10+,17-11+,18-14+,24-15-/t19-,20-,21+,22+,23+,25+,26-,27-/m1/s1
InChIKeyPTZSPTKHUQNZRB-WAVYREGNSA-N
XLogP3.94
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (CID 10368496) is (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is CC[C@H]1[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)CO)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@H]1O.
What is the InChIKey of (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The InChIKey is PTZSPTKHUQNZRB-WAVYREGNSA-N. The full InChI is InChI=1S/C28H46O7/c1-9-22-25(30)19(4)13-17(2)11-10-12-23(33-7)27(21(6)16-29)35-28(32)24(34-8)15-18(3)14-20(5)26(22)31/h10-12,14-15,19-23,25-27,29-31H,9,13,16H2,1-8H3/b12-10+,17-11+,18-14+,24-15-/t19-,20-,21+,22+,23+,25+,26-,27-/m1/s1.
What are the key properties of (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one has a molecular weight of 494.67 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2S)-1-hydroxypropan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is sourced from PubChem (CID 10368496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).