trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate

C24H30O8 — CID 11134082

IUPACtrimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C(=O)OC)C(=O)CC[C@H]4[C@@H]3C=C[C@H]2C1
InChIInChI=1S/C24H30O8/c1-22-9-10-23(19(27)30-2,20(28)31-3)11-13(22)5-6-14-15-7-8-17(26)24(15,21(29)32-4)12-16(25)18(14)22/h5-6,13-15,18H,7-12H2,1-4H3/t13-,14-,15-,18-,22-,24+/m0/s1
InChIKeyHEOHVCQQLRRBTP-MOPKIBDLSA-N
MW446.50 g/mol
LogP2.04
Rot. Bonds3

About trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate

trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate (PubChem CID 11134082) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate
PubChem CID11134082
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Nametrimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C(=O)OC)C(=O)CC[C@H]4[C@@H]3C=C[C@H]2C1
InChIInChI=1S/C24H30O8/c1-22-9-10-23(19(27)30-2,20(28)31-3)11-13(22)5-6-14-15-7-8-17(26)24(15,21(29)32-4)12-16(25)18(14)22/h5-6,13-15,18H,7-12H2,1-4H3/t13-,14-,15-,18-,22-,24+/m0/s1
InChIKeyHEOHVCQQLRRBTP-MOPKIBDLSA-N
XLogP2.04
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate with MolForge

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Related Compounds

(2R,6R)-methyl 6-((3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-methyl-4-oxoheptanoate
CID 11049543
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CID 101544018
[(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate
CID 162929420
Methyl 3,7-diacetylchol-11-enate
CID 22795223
17-Oxo-5alpha-androst-6-en-3beta-yl acetate
CID 129881225
tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate
CID 14898182
dimethyl (4aR,4bS,7S,8S,8aS,10aR)-7-methoxy-4b,8,10a-trimethyl-4-oxo-1,3,4a,5,6,7,8,8a-octahydrophenanthrene-2,2-dicarboxylate
CID 23242507
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91585342
tetramethyl (4aR,4bS,8aR,10aS)-4b-methyl-3,4,4a,5,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate
CID 101679136
21-Acetoxymethyl-20-ketopregn-5-ene
CID 129808455
tetramethyl (4aR,4bS,8aR,10aR)-5-oxo-3,4,4a,4b,6,8,8a,10a-octahydro-1H-phenanthrene-2,2,7,7-tetracarboxylate
CID 139040067
rac-3,3-Bis(methoxycarbonyl)-18-oxo-5alpha-androst-6-en-11,17-dione
CID 139055882

Frequently Asked Questions

What is the IUPAC name of trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate?
The IUPAC name of trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate (CID 11134082) is trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate.
What is the SMILES notation for trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate?
The canonical SMILES for trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate is COC(=O)C1(C(=O)OC)CC[C@]2(C)[C@@H]3C(=O)C[C@]4(C(=O)OC)C(=O)CC[C@H]4[C@@H]3C=C[C@H]2C1.
What is the InChIKey of trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate?
The InChIKey is HEOHVCQQLRRBTP-MOPKIBDLSA-N. The full InChI is InChI=1S/C24H30O8/c1-22-9-10-23(19(27)30-2,20(28)31-3)11-13(22)5-6-14-15-7-8-17(26)24(15,21(29)32-4)12-16(25)18(14)22/h5-6,13-15,18H,7-12H2,1-4H3/t13-,14-,15-,18-,22-,24+/m0/s1.
What are the key properties of trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate?
trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate has a molecular weight of 446.50 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (5R,8S,9R,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate is sourced from PubChem (CID 11134082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).