methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate

C23H34O3 — CID 101349282

IUPACmethyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H]4C[C@@H](OC)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@@H]21
InChIInChI=1S/C23H34O3/c1-21-7-6-15-13(16(21)9-14-18(19(14)21)20(24)26-4)10-17(25-3)23-11-12(23)5-8-22(15,23)2/h12-19H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,17-,18+,19+,21+,22-,23+/m1/s1
InChIKeyONCYRCOSIGGQAW-DYDOJYFCSA-N
MW358.52 g/mol
LogP4.30
Rot. Bonds2

About methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate

methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate (PubChem CID 101349282) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate
PubChem CID101349282
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namemethyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H]4C[C@@H](OC)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@@H]21
InChIInChI=1S/C23H34O3/c1-21-7-6-15-13(16(21)9-14-18(19(14)21)20(24)26-4)10-17(25-3)23-11-12(23)5-8-22(15,23)2/h12-19H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,17-,18+,19+,21+,22-,23+/m1/s1
InChIKeyONCYRCOSIGGQAW-DYDOJYFCSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate with MolForge

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Related Compounds

(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
CID 169312068
[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671
1-[(1S,2R,5R,8R,10S,11S,14S,15S)-15-ethyl-8-methoxy-2-methyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethanone
CID 167490657
(1S,2R,8R,10R,11S,15S)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 102484521
(1S,2R,5R,7R,8R,10S,11S,14R,15S)-14-[(2S)-1-iodopropan-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11070488
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576
[(2R)-2-[(1S,2R,5R,7R,8S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576103
(4R)-4-[(1S,2R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentanoic acid
CID 66861137
[(2R)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propyl] acetate
CID 99576105
1-[(2R)-2-[(1R)-1-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropyl]-2-methylpropan-1-one
CID 101323729
(1S,2R,5R,7R,8R,10R,11S,14R,15R)-14-[(1S)-1,2-dihydroxyethyl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-12-one
CID 57326048
(2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptanoic acid
CID 23583066

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate?
The IUPAC name of methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate (CID 101349282) is methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate?
The canonical SMILES for methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate is COC(=O)[C@H]1[C@@H]2C[C@H]3[C@@H]4C[C@@H](OC)[C@]56C[C@H]5CC[C@]6(C)[C@H]4CC[C@]3(C)[C@@H]21.
What is the InChIKey of methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate?
The InChIKey is ONCYRCOSIGGQAW-DYDOJYFCSA-N. The full InChI is InChI=1S/C23H34O3/c1-21-7-6-15-13(16(21)9-14-18(19(14)21)20(24)26-4)10-17(25-3)23-11-12(23)5-8-22(15,23)2/h12-19H,5-11H2,1-4H3/t12-,13-,14+,15+,16+,17-,18+,19+,21+,22-,23+/m1/s1.
What are the key properties of methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate?
methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate has a molecular weight of 358.52 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate is sourced from PubChem (CID 101349282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).