methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate

C25H32O7 — CID 15977778

IUPACmethyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate
SMILESCOC(=O)[C@]1(O)[C@@H](O)[C@]23CC[C@]1(OC(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(OC)cc2CC[C@H]13
InChIInChI=1S/C25H32O7/c1-14(26)32-24-12-11-23(20(27)25(24,29)21(28)31-4)19-8-5-15-13-16(30-3)6-7-17(15)18(19)9-10-22(23,24)2/h6-7,13,18-20,27,29H,5,8-12H2,1-4H3/t18-,19-,20+,22+,23-,24+,25-/m1/s1
InChIKeyDKFFDQJZLJGLQR-DXEQRZOZSA-N
MW444.52 g/mol
LogP2.50
Rot. Bonds3

About methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate

methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate (PubChem CID 15977778) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate
PubChem CID15977778
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Namemethyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate
SMILESCOC(=O)[C@]1(O)[C@@H](O)[C@]23CC[C@]1(OC(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(OC)cc2CC[C@H]13
InChIInChI=1S/C25H32O7/c1-14(26)32-24-12-11-23(20(27)25(24,29)21(28)31-4)19-8-5-15-13-16(30-3)6-7-17(15)18(19)9-10-22(23,24)2/h6-7,13,18-20,27,29H,5,8-12H2,1-4H3/t18-,19-,20+,22+,23-,24+,25-/m1/s1
InChIKeyDKFFDQJZLJGLQR-DXEQRZOZSA-N
XLogP2.50
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate with MolForge

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Related Compounds

[(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
[(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
(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,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
[(1R,2S,11S,14S,15S,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 24941916
[(1R,2R,11S,14S,15R,19R)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl] acetate
CID 15622826
methyl (2R,11S,14S,15S,16R)-15-acetyl-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,18-tetraene-16-carboxylate
CID 70274231
[(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
1-[(1R,2R,11S,14S,15R)-7-methoxy-14-methyl-15-phenyl-16-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16,18-pentaenyl]ethanone
CID 177458018
methyl (2S,4aS,10aR)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 134841061
methyl (1S,2S,4aS,10aS)-7-methoxy-1-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylate
CID 11893400

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate?
The IUPAC name of methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate (CID 15977778) is methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate.
What is the SMILES notation for methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate?
The canonical SMILES for methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate is COC(=O)[C@]1(O)[C@@H](O)[C@]23CC[C@]1(OC(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(OC)cc2CC[C@H]13.
What is the InChIKey of methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate?
The InChIKey is DKFFDQJZLJGLQR-DXEQRZOZSA-N. The full InChI is InChI=1S/C25H32O7/c1-14(26)32-24-12-11-23(20(27)25(24,29)21(28)31-4)19-8-5-15-13-16(30-3)6-7-17(15)18(19)9-10-22(23,24)2/h6-7,13,18-20,27,29H,5,8-12H2,1-4H3/t18-,19-,20+,22+,23-,24+,25-/m1/s1.
What are the key properties of methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate?
methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate has a molecular weight of 444.52 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,11S,14S,15S,16S,17S)-15-acetyloxy-16,17-dihydroxy-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate is sourced from PubChem (CID 15977778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).