[(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate

C24H30O5 — CID 10949347

IUPAC[(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@]23CC[C@]1(OC(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(O)cc2CC[C@H]13
InChIInChI=1S/C24H30O5/c1-14(25)28-21-13-23-10-11-24(21,29-15(2)26)22(23,3)9-8-19-18-6-5-17(27)12-16(18)4-7-20(19)23/h5-6,12,19-21,27H,4,7-11,13H2,1-3H3/t19-,20-,21-,22+,23+,24-/m1/s1
InChIKeyWKYGLBZJSSOGAF-WVYLNQBTSA-N
MW398.50 g/mol
LogP4.26
Rot. Bonds2

About [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate

[(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate (PubChem CID 10949347) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate.

Molecular Properties

Compound Name[(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate
PubChem CID10949347
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate
SMILESCC(=O)O[C@@H]1C[C@]23CC[C@]1(OC(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(O)cc2CC[C@H]13
InChIInChI=1S/C24H30O5/c1-14(25)28-21-13-23-10-11-24(21,29-15(2)26)22(23,3)9-8-19-18-6-5-17(27)12-16(18)4-7-20(19)23/h5-6,12,19-21,27H,4,7-11,13H2,1-3H3/t19-,20-,21-,22+,23+,24-/m1/s1
InChIKeyWKYGLBZJSSOGAF-WVYLNQBTSA-N
XLogP4.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate with MolForge

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Related Compounds

(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-7,15,16-triol
CID 102601631
[(1R,2R,11S,14S,15S,16S)-7,15-diacetyloxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraenyl] acetate
CID 24943241
[(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 139026127
(1R,2R,11S,14S,15R,16R)-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-7,15,16-triol
CID 22862139
(2R,11S,14S)-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trien-15-ol
CID 10066244
[(1R,2R,11S,14S,15S,19R)-19-acetyl-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 10786813
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(14S)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] hexanoate
CID 88645640
[(1R,2S,4R,6S,7R,10S)-14-methoxy-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trien-6-yl] acetate
CID 102001644
[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
CID 56642965
[(1S,2R,11S,14S,15R,16S,17S)-16,17-dihydroxy-7-methoxy-14,16-dimethyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate
CID 15969969
methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-7-methoxy-14-methyl-17-phenylsulfanylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate
CID 15968164

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate?
The IUPAC name of [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate (CID 10949347) is [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate.
What is the SMILES notation for [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate?
The canonical SMILES for [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate is CC(=O)O[C@@H]1C[C@]23CC[C@]1(OC(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(O)cc2CC[C@H]13.
What is the InChIKey of [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate?
The InChIKey is WKYGLBZJSSOGAF-WVYLNQBTSA-N. The full InChI is InChI=1S/C24H30O5/c1-14(25)28-21-13-23-10-11-24(21,29-15(2)26)22(23,3)9-8-19-18-6-5-17(27)12-16(18)4-7-20(19)23/h5-6,12,19-21,27H,4,7-11,13H2,1-3H3/t19-,20-,21-,22+,23+,24-/m1/s1.
What are the key properties of [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate?
[(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate has a molecular weight of 398.50 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,11S,14S,15S,16R)-15-acetyloxy-7-hydroxy-14-methyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trienyl] acetate is sourced from PubChem (CID 10949347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).