methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate

C25H35NO3 — CID 10069646

IUPACmethyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILES[3H]c1cc2c(c([3H])c1C(=O)OC)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C25H35NO3/c1-24(2,3)26-22(27)21-11-10-20-19-9-6-15-14-16(23(28)29-5)7-8-17(15)18(19)12-13-25(20,21)4/h7-8,14,18-21H,6,9-13H2,1-5H3,(H,26,27)/t18-,19-,20+,21-,25+/m1/s1/i7T,14T
InChIKeyUBRRHEAKQZTILX-IMLZMYOBSA-N
MW401.58 g/mol
LogP4.86
Rot. Bonds2

About methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate

methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 10069646) has the molecular formula C25H35NO3 and a molecular weight of 401.58 g/mol. Its IUPAC name is methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID10069646
Molecular FormulaC25H35NO3
Molecular Weight401.58 g/mol
Exact Mass401.28
IUPAC Namemethyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILES[3H]c1cc2c(c([3H])c1C(=O)OC)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C25H35NO3/c1-24(2,3)26-22(27)21-11-10-20-19-9-6-15-14-16(23(28)29-5)7-8-17(15)18(19)12-13-25(20,21)4/h7-8,14,18-21H,6,9-13H2,1-5H3,(H,26,27)/t18-,19-,20+,21-,25+/m1/s1/i7T,14T
InChIKeyUBRRHEAKQZTILX-IMLZMYOBSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Related Compounds

methyl (8S,9S,13S,14S,17S)-17-(cyclohexanecarbonyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
CID 67707002
methyl (8R,9S,13S,14S,17S)-17-[acetyl(tert-butyl)amino]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
CID 67804120
(8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 54134543
(1R,3aR,3bS,5aS,9aR,9bS,11aR)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
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CID 10938569
trifluoromethyl (8S,9S,13S,14S,17S)-17-(4-methoxybenzoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-sulfonate
CID 22871644
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(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]thiochromene-1-carboxamide
CID 15454247

Frequently Asked Questions

What is the IUPAC name of methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate (CID 10069646) is methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate is [3H]c1cc2c(c([3H])c1C(=O)OC)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(C)(C)C)CC[C@@H]12.
What is the InChIKey of methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is UBRRHEAKQZTILX-IMLZMYOBSA-N. The full InChI is InChI=1S/C25H35NO3/c1-24(2,3)26-22(27)21-11-10-20-19-9-6-15-14-16(23(28)29-5)7-8-17(15)18(19)12-13-25(20,21)4/h7-8,14,18-21H,6,9-13H2,1-5H3,(H,26,27)/t18-,19-,20+,21-,25+/m1/s1/i7T,14T.
What are the key properties of methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate?
methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 401.58 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9S,13S,14S,17S)-17-(tert-butylcarbamoyl)-13-methyl-2,4-ditritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 10069646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).