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

C27H36O3 — CID 67707002

IUPACmethyl (8S,9S,13S,14S,17S)-17-(cyclohexanecarbonyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)C3CCCCC3)CC[C@@H]12
InChIInChI=1S/C27H36O3/c1-27-15-14-21-20-10-9-19(26(29)30-2)16-18(20)8-11-22(21)23(27)12-13-24(27)25(28)17-6-4-3-5-7-17/h9-10,16-17,21-24H,3-8,11-15H2,1-2H3/t21-,22-,23+,24-,27+/m1/s1
InChIKeyZWHHKIXQZRTNQT-CXBVJKJKSA-N
MW408.58 g/mol
LogP6.09
Rot. Bonds3

About 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

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 (PubChem CID 67707002) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (8S,9S,13S,14S,17S)-17-(cyclohexanecarbonyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID67707002
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Namemethyl (8S,9S,13S,14S,17S)-17-(cyclohexanecarbonyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)C3CCCCC3)CC[C@@H]12
InChIInChI=1S/C27H36O3/c1-27-15-14-21-20-10-9-19(26(29)30-2)16-18(20)8-11-22(21)23(27)12-13-24(27)25(28)17-6-4-3-5-7-17/h9-10,16-17,21-24H,3-8,11-15H2,1-2H3/t21-,22-,23+,24-,27+/m1/s1
InChIKeyZWHHKIXQZRTNQT-CXBVJKJKSA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740
(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
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
(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
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
cyclohexyl hydrogen carbonate;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 161171424
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8S,9S,13S,14S,17S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 137370137
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)C3CCCCC3)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is ZWHHKIXQZRTNQT-CXBVJKJKSA-N. The full InChI is InChI=1S/C27H36O3/c1-27-15-14-21-20-10-9-19(26(29)30-2)16-18(20)8-11-22(21)23(27)12-13-24(27)25(28)17-6-4-3-5-7-17/h9-10,16-17,21-24H,3-8,11-15H2,1-2H3/t21-,22-,23+,24-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.58 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67707002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).