[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate

C24H32O4 — CID 67675155

IUPAC[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C5C[C@@H]5[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C24H32O4/c1-12-9-17-15(22-16(12)11-21(27)18-10-19(18)22)5-7-23(4)20(17)6-8-24(23,13(2)25)28-14(3)26/h11-12,15,17-20,22H,5-10H2,1-4H3/t12-,15-,17+,18?,19-,20-,22+,23-,24-/m0/s1
InChIKeyKFUDMSLYXFPNOT-XUFSQMBPSA-N
MW384.52 g/mol
LogP4.12
Rot. Bonds2

About [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate

[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate (PubChem CID 67675155) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
PubChem CID67675155
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C5C[C@@H]5[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C24H32O4/c1-12-9-17-15(22-16(12)11-21(27)18-10-19(18)22)5-7-23(4)20(17)6-8-24(23,13(2)25)28-14(3)26/h11-12,15,17-20,22H,5-10H2,1-4H3/t12-,15-,17+,18?,19-,20-,22+,23-,24-/m0/s1
InChIKeyKFUDMSLYXFPNOT-XUFSQMBPSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate with MolForge

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Related Compounds

[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
[(1S,2S,3R,5R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadecanyl] acetate
CID 70218201
[(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121476
[(6S,8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121477
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate
CID 70448911
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57262576
[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163831305
[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate
CID 88819436
[(13S,17R)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45357920
[(1S,2R,5R,7R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 99578133

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate?
The IUPAC name of [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate (CID 67675155) is [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate.
What is the SMILES notation for [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate?
The canonical SMILES for [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C5C[C@@H]5[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate?
The InChIKey is KFUDMSLYXFPNOT-XUFSQMBPSA-N. The full InChI is InChI=1S/C24H32O4/c1-12-9-17-15(22-16(12)11-21(27)18-10-19(18)22)5-7-23(4)20(17)6-8-24(23,13(2)25)28-14(3)26/h11-12,15,17-20,22H,5-10H2,1-4H3/t12-,15-,17+,18?,19-,20-,22+,23-,24-/m0/s1.
What are the key properties of [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate?
[(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate has a molecular weight of 384.52 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,9S,11R,12S,15R,16S)-15-acetyl-9,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-enyl] acetate is sourced from PubChem (CID 67675155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).