[(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

C24H34O4 — CID 70218201

IUPAC[(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
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4CC(=O)[C@@H]5C[C@@H]5[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C24H34O4/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/h12,15-20,22H,5-11H2,1-4H3/t12-,15-,16?,17+,18+,19-,20-,22+,23-,24-/m0/s1
InChIKeyLDRQHPAEZYNGMQ-GDFCBLGKSA-N
MW386.53 g/mol
LogP4.20
Rot. Bonds2

About [(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

[(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 (PubChem CID 70218201) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70218201
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(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
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4CC(=O)[C@@H]5C[C@@H]5[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C24H34O4/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/h12,15-20,22H,5-11H2,1-4H3/t12-,15-,16?,17+,18+,19-,20-,22+,23-,24-/m0/s1
InChIKeyLDRQHPAEZYNGMQ-GDFCBLGKSA-N
XLogP4.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3Z,5S,6S,8R,9S,10S,13S,14S,17R)-17-acetyl-3-methoxyimino-6,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 20845795
[(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,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
(17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 588439
[(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,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
[(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
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4CC(=O)[C@@H]5C[C@@H]5[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is LDRQHPAEZYNGMQ-GDFCBLGKSA-N. The full InChI is InChI=1S/C24H34O4/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/h12,15-20,22H,5-11H2,1-4H3/t12-,15-,16?,17+,18+,19-,20-,22+,23-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 386.53 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70218201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).