(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one

C30H42O6 — CID 162903583

IUPAC(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
SMILESCC1=CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4C[C@@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@@]56C[C@@]46CC[C@]23C)OC1=O
InChIInChI=1S/C30H42O6/c1-17-7-8-21(35-24(17)33)28(6,34)19-9-11-26(4)20-15-18(31)23-25(2,3)36-22(32)10-12-30(23)16-29(20,30)14-13-27(19,26)5/h7,10,12,18-21,23,31,34H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,23+,26+,27-,28-,29+,30-/m1/s1
InChIKeyXYEDKUVFIZKJOE-FVQDMYIDSA-N
MW498.66 g/mol
LogP4.48
Rot. Bonds2

About (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one

(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one (PubChem CID 162903583) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one.

Molecular Properties

Compound Name(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
PubChem CID162903583
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
SMILESCC1=CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4C[C@@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@@]56C[C@@]46CC[C@]23C)OC1=O
InChIInChI=1S/C30H42O6/c1-17-7-8-21(35-24(17)33)28(6,34)19-9-11-26(4)20-15-18(31)23-25(2,3)36-22(32)10-12-30(23)16-29(20,30)14-13-27(19,26)5/h7,10,12,18-21,23,31,34H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,23+,26+,27-,28-,29+,30-/m1/s1
InChIKeyXYEDKUVFIZKJOE-FVQDMYIDSA-N
XLogP4.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one?
The IUPAC name of (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one (CID 162903583) is (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one.
What is the SMILES notation for (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one?
The canonical SMILES for (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one is CC1=CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)[C@@H]4C[C@@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@@]56C[C@@]46CC[C@]23C)OC1=O.
What is the InChIKey of (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one?
The InChIKey is XYEDKUVFIZKJOE-FVQDMYIDSA-N. The full InChI is InChI=1S/C30H42O6/c1-17-7-8-21(35-24(17)33)28(6,34)19-9-11-26(4)20-15-18(31)23-25(2,3)36-22(32)10-12-30(23)16-29(20,30)14-13-27(19,26)5/h7,10,12,18-21,23,31,34H,8-9,11,13-16H2,1-6H3/t18-,19+,20+,21-,23+,26+,27-,28-,29+,30-/m1/s1.
What are the key properties of (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one?
(1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one has a molecular weight of 498.66 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9S,10R,12S,13S,16S,17R)-10-hydroxy-16-[(1R)-1-hydroxy-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one is sourced from PubChem (CID 162903583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).