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

C31H36O5S — CID 15968164

IUPACmethyl (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
SMILESCOC(=O)[C@H]1[C@H](Sc2ccccc2)[C@]23CC[C@@]1(OC(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(OC)cc2CC[C@H]13
InChIInChI=1S/C31H36O5S/c1-19(32)36-31-17-16-30(27(26(31)28(33)35-4)37-22-8-6-5-7-9-22)25-13-10-20-18-21(34-3)11-12-23(20)24(25)14-15-29(30,31)2/h5-9,11-12,18,24-27H,10,13-17H2,1-4H3/t24-,25-,26-,27+,29+,30-,31+/m1/s1
InChIKeyWNISYMTVXVKQBG-FTPDRUKISA-N
MW520.69 g/mol
LogP6.19
Rot. Bonds5

About 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

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 (PubChem CID 15968164) has the molecular formula C31H36O5S and a molecular weight of 520.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID15968164
Molecular FormulaC31H36O5S
Molecular Weight520.69 g/mol
Exact Mass520.23
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1[C@H](Sc2ccccc2)[C@]23CC[C@@]1(OC(C)=O)[C@@]2(C)CC[C@@H]1c2ccc(OC)cc2CC[C@H]13
InChIInChI=1S/C31H36O5S/c1-19(32)36-31-17-16-30(27(26(31)28(33)35-4)37-22-8-6-5-7-9-22)25-13-10-20-18-21(34-3)11-12-23(20)24(25)14-15-29(30,31)2/h5-9,11-12,18,24-27H,10,13-17H2,1-4H3/t24-,25-,26-,27+,29+,30-,31+/m1/s1
InChIKeyWNISYMTVXVKQBG-FTPDRUKISA-N
XLogP6.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.69
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-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
[(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
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
[(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
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,2R,4R,6S,7S,10S)-14-methoxy-7-methyl-6-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl]-phenylcarbamic acid
CID 67638333
(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
[(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,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
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1[C@H](Sc2ccccc2)[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-7-methoxy-14-methyl-17-phenylsulfanylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-triene-16-carboxylate?
The InChIKey is WNISYMTVXVKQBG-FTPDRUKISA-N. The full InChI is InChI=1S/C31H36O5S/c1-19(32)36-31-17-16-30(27(26(31)28(33)35-4)37-22-8-6-5-7-9-22)25-13-10-20-18-21(34-3)11-12-23(20)24(25)14-15-29(30,31)2/h5-9,11-12,18,24-27H,10,13-17H2,1-4H3/t24-,25-,26-,27+,29+,30-,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 520.69 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15968164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).