(1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

C24H36O4 — CID 101496883

IUPAC(1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
SMILESCC(=O)[C@]1(C)C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C24H36O4/c1-13(25)24(4)20-19(28-21(24)27)12-18-16-6-5-14-11-15(26)7-9-22(14,2)17(16)8-10-23(18,20)3/h14-20,26H,5-12H2,1-4H3/t14-,15+,16-,17+,18+,19+,20+,22+,23+,24+/m1/s1
InChIKeyOBCFIHRQIMRZDV-RINCUFSPSA-N
MW388.55 g/mol
LogP4.14
Rot. Bonds1

About (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

(1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (PubChem CID 101496883) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.

Molecular Properties

Compound Name(1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
PubChem CID101496883
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
SMILESCC(=O)[C@]1(C)C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C24H36O4/c1-13(25)24(4)20-19(28-21(24)27)12-18-16-6-5-14-11-15(26)7-9-22(14,2)17(16)8-10-23(18,20)3/h14-20,26H,5-12H2,1-4H3/t14-,15+,16-,17+,18+,19+,20+,22+,23+,24+/m1/s1
InChIKeyOBCFIHRQIMRZDV-RINCUFSPSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one with MolForge

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Related Compounds

16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 3994900
ethane;1-[(8R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168866
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(1S,2R,5R,7R,10S,11S,14S,15S,16R,19S,22R,24S)-10,14,16,19-tetramethyl-21,23-dioxaheptacyclo[12.11.0.02,11.05,10.015,24.016,22.017,22]pentacosan-7-ol
CID 163424572
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7002334
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521
(8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140471
1-[(5R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 16757968

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
The IUPAC name of (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (CID 101496883) is (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.
What is the SMILES notation for (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
The canonical SMILES for (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is CC(=O)[C@]1(C)C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21.
What is the InChIKey of (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
The InChIKey is OBCFIHRQIMRZDV-RINCUFSPSA-N. The full InChI is InChI=1S/C24H36O4/c1-13(25)24(4)20-19(28-21(24)27)12-18-16-6-5-14-11-15(26)7-9-22(14,2)17(16)8-10-23(18,20)3/h14-20,26H,5-12H2,1-4H3/t14-,15+,16-,17+,18+,19+,20+,22+,23+,24+/m1/s1.
What are the key properties of (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
(1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one has a molecular weight of 388.55 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7R,8S,9S,12S,13S,16S,18R)-7-acetyl-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is sourced from PubChem (CID 101496883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).