[(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate

C33H52O5 — CID 25088511

IUPAC[(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate
SMILESC=C(C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H52O5/c1-18(2)19(3)29(37-21(5)34)30(38-22(6)35)20(4)25-10-11-26-24-16-28(36-9)33-17-23(33)12-15-32(33,8)27(24)13-14-31(25,26)7/h18,20,23-30H,3,10-17H2,1-2,4-9H3/t20-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33-/m0/s1
InChIKeyCEFNJVMLPNTVKX-NGHRHECJSA-N
MW528.77 g/mol
LogP6.98
Rot. Bonds8

About [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate

[(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate (PubChem CID 25088511) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate
PubChem CID25088511
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name[(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate
SMILESC=C(C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H52O5/c1-18(2)19(3)29(37-21(5)34)30(38-22(6)35)20(4)25-10-11-26-24-16-28(36-9)33-17-23(33)12-15-32(33,8)27(24)13-14-31(25,26)7/h18,20,23-30H,3,10-17H2,1-2,4-9H3/t20-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33-/m0/s1
InChIKeyCEFNJVMLPNTVKX-NGHRHECJSA-N
XLogP6.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S)-3-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-oxobutan-2-yl] acetate
CID 10982621
[(2S,3S)-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]-5,6-dimethylhept-5-en-3-yl] acetate
CID 25090376
(E,2S,3S)-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]-5,6-dimethylhept-4-en-3-ol
CID 14481898
[(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
[(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
(1R,2S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-[(2S)-oxiran-2-yl]propan-1-ol
CID 11760911
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
(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
(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
(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
(3R,6R)-6-[(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]-2-methylheptane-2,3-diol
CID 22797857
(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate (CID 25088511) is [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate is C=C(C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate?
The InChIKey is CEFNJVMLPNTVKX-NGHRHECJSA-N. The full InChI is InChI=1S/C33H52O5/c1-18(2)19(3)29(37-21(5)34)30(38-22(6)35)20(4)25-10-11-26-24-16-28(36-9)33-17-23(33)12-15-32(33,8)27(24)13-14-31(25,26)7/h18,20,23-30H,3,10-17H2,1-2,4-9H3/t20-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33-/m0/s1.
What are the key properties of [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate?
[(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate has a molecular weight of 528.77 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S)-4-acetyloxy-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]-6-methyl-5-methylideneheptan-3-yl] acetate is sourced from PubChem (CID 25088511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).