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

C26H37NO3 — CID 67804120

IUPACmethyl (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
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C(C)=O)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C26H37NO3/c1-16(28)27(25(2,3)4)23-12-11-22-21-10-7-17-15-18(24(29)30-6)8-9-19(17)20(21)13-14-26(22,23)5/h8-9,15,20-23H,7,10-14H2,1-6H3/t20-,21-,22+,23+,26+/m1/s1
InChIKeyOVKXHWQNUIWBQJ-IOCWQACJSA-N
MW411.59 g/mol
LogP5.34
Rot. Bonds2

About 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

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 (PubChem CID 67804120) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID67804120
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Namemethyl (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
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C(C)=O)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C26H37NO3/c1-16(28)27(25(2,3)4)23-12-11-22-21-10-7-17-15-18(24(29)30-6)8-9-19(17)20(21)13-14-26(22,23)5/h8-9,15,20-23H,7,10-14H2,1-6H3/t20-,21-,22+,23+,26+/m1/s1
InChIKeyOVKXHWQNUIWBQJ-IOCWQACJSA-N
XLogP5.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 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
(8R,9S,13S,14S)-17-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 53318183
N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 57227559
N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 57229947
(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
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
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
(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
(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
acetic acid;benzoic acid;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 170337830

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N(C(C)=O)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is OVKXHWQNUIWBQJ-IOCWQACJSA-N. The full InChI is InChI=1S/C26H37NO3/c1-16(28)27(25(2,3)4)23-12-11-22-21-10-7-17-15-18(24(29)30-6)8-9-19(17)20(21)13-14-26(22,23)5/h8-9,15,20-23H,7,10-14H2,1-6H3/t20-,21-,22+,23+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.59 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67804120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).