[(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

C31H44O5 — CID 70204373

IUPAC[(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)CC1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC
InChIInChI=1S/C31H44O5/c1-18(16-35-7)19(2)25(34)14-23-26(36-21(4)32)15-29(6)27-9-8-22-20(3)24(33)10-11-30(22)17-31(27,30)13-12-28(23,29)5/h10-11,18,20,22-23,26-27H,2,8-9,12-17H2,1,3-7H3/t18-,20-,22-,23?,26-,27-,28+,29-,30+,31-/m0/s1
InChIKeyCURJCGTYMGNBOE-BIPRISCSSA-N
MW496.69 g/mol
LogP5.72
Rot. Bonds7

About [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate

[(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (PubChem CID 70204373) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
PubChem CID70204373
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name[(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
SMILESC=C(C(=O)CC1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC
InChIInChI=1S/C31H44O5/c1-18(16-35-7)19(2)25(34)14-23-26(36-21(4)32)15-29(6)27-9-8-22-20(3)24(33)10-11-30(22)17-31(27,30)13-12-28(23,29)5/h10-11,18,20,22-23,26-27H,2,8-9,12-17H2,1,3-7H3/t18-,20-,22-,23?,26-,27-,28+,29-,30+,31-/m0/s1
InChIKeyCURJCGTYMGNBOE-BIPRISCSSA-N
XLogP5.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate with MolForge

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Related Compounds

[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-methoxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 57397729
[5-acetyloxy-6-(14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl)-2-methyl-3-methylidene-4-oxoheptyl] 2-aminoacetate
CID 76535518
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3,7-dihydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 57331958
[15-(3-acetyloxy-6-methyl-5-methylidene-4-oxo-7-phosphonooxyheptan-2-yl)-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 75288711
4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-(3-carboxypropanoyloxy)-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid
CID 57390710
[(1S,3S,7S,12S,14S,15R,16R)-15-[(2S,6R)-5,6-dimethyl-3,4-dioxo-7-prop-2-enoxyheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 123783800
[6,7-diacetyloxy-2-[(2R,5R,6S)-5-acetyloxy-6-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2-methyl-3-methylidene-4-oxoheptoxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 70207977
[(1S,3S,12S,14S,15R)-15-[(2S)-1-[3-(chloromethyl)-4-methyloxolan-2-yl]-1-oxopropan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 70208235
[(2R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-2,3-dimethyl-4,5-dioxoheptyl] 3-(diethylamino)propanoate
CID 123414518
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(E,2S,3R,7E)-3-acetyloxy-7-(dimethylhydrazinylidene)-5,6-dimethyl-4-oxohept-5-en-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 88567146
[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-6-(2-amino-2-oxoethyl)imino-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 152906976
[15-(3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl)-9-hydroxy-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate
CID 75288194

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The IUPAC name of [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate (CID 70204373) is [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate.
What is the SMILES notation for [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The canonical SMILES for [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is C=C(C(=O)CC1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)COC.
What is the InChIKey of [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
The InChIKey is CURJCGTYMGNBOE-BIPRISCSSA-N. The full InChI is InChI=1S/C31H44O5/c1-18(16-35-7)19(2)25(34)14-23-26(36-21(4)32)15-29(6)27-9-8-22-20(3)24(33)10-11-30(22)17-31(27,30)13-12-28(23,29)5/h10-11,18,20,22-23,26-27H,2,8-9,12-17H2,1,3-7H3/t18-,20-,22-,23?,26-,27-,28+,29-,30+,31-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate?
[(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate has a molecular weight of 496.69 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,11S,12S,14S,16R)-15-[(4R)-5-methoxy-4-methyl-3-methylidene-2-oxopentyl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate is sourced from PubChem (CID 70204373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).