ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate

C24H38O3 — CID 167557231

IUPACethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate
SMILESCCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C24H38O3/c1-4-27-23(26)20-6-5-7-21-19-11-9-16-14-15(2)8-10-17(16)18(19)12-13-24(21,3)22(20)25/h15-21H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20?,21+,24+/m1/s1
InChIKeyLZMOLFOXYVKBPD-JZXNCZDNSA-N
MW374.57 g/mol
LogP5.41
Rot. Bonds2

About ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate

ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate (PubChem CID 167557231) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate
PubChem CID167557231
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Nameethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate
SMILESCCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C24H38O3/c1-4-27-23(26)20-6-5-7-21-19-11-9-16-14-15(2)8-10-17(16)18(19)12-13-24(21,3)22(20)25/h15-21H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20?,21+,24+/m1/s1
InChIKeyLZMOLFOXYVKBPD-JZXNCZDNSA-N
XLogP5.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-12a-methyl-1-oxo-8-propyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 166042238
ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1-oxo-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 159520338
8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 163383803
(3S,8R,10S,13S,17Z)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145065439
(5R,8R,9R,10S,13S,14S,17E)-3,13-dimethyl-17-propylidene-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane
CID 144732752
CID 167557229
CID 167557229
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 155752461
ethyl (1S,6S,7R)-tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 166941479
ethyl tricyclo[4.2.2.02,5]decane-7-carboxylate
CID 162434587
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
ethyl (4bR,6aR,8S,12aS)-6a-cyclopropyl-12a-ethyl-8-methyl-1-oxo-3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 155752525

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate?
The IUPAC name of ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate (CID 167557231) is ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate.
What is the SMILES notation for ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate?
The canonical SMILES for ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate is CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate?
The InChIKey is LZMOLFOXYVKBPD-JZXNCZDNSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-27-23(26)20-6-5-7-21-19-11-9-16-14-15(2)8-10-17(16)18(19)12-13-24(21,3)22(20)25/h15-21H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20?,21+,24+/m1/s1.
What are the key properties of ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate?
ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate has a molecular weight of 374.57 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate is sourced from PubChem (CID 167557231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).