methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C33H49NO4 — CID 70477760

IUPACmethyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3[C@H](NCCC(C)C)C[C@]12C
InChIInChI=1S/C33H49NO4/c1-21(2)16-18-34-28-20-33(4)26(13-14-27(33)31(36)37-5)25-12-11-23-19-24(15-17-32(23,3)29(25)28)38-30(35)22-9-7-6-8-10-22/h6-10,21,23-29,34H,11-20H2,1-5H3/t23-,24+,25-,26-,27+,28+,29+,32-,33-/m0/s1
InChIKeyZXWBXICQZJIPIB-LWJUTMSTSA-N
MW523.76 g/mol
LogP6.66
Rot. Bonds7

About methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 70477760) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID70477760
Molecular FormulaC33H49NO4
Molecular Weight523.76 g/mol
Exact Mass523.37
IUPAC Namemethyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3[C@H](NCCC(C)C)C[C@]12C
InChIInChI=1S/C33H49NO4/c1-21(2)16-18-34-28-20-33(4)26(13-14-27(33)31(36)37-5)25-12-11-23-19-24(15-17-32(23,3)29(25)28)38-30(35)22-9-7-6-8-10-22/h6-10,21,23-29,34H,11-20H2,1-5H3/t23-,24+,25-,26-,27+,28+,29+,32-,33-/m0/s1
InChIKeyZXWBXICQZJIPIB-LWJUTMSTSA-N
XLogP6.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

methyl (8S,9R,10S,13S,14S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70477761
methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 12804646
methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
CID 70477354
methyl (8S,9R,10S,13S,14S)-2-ethoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
CID 70543211
[(3S,5R,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53252335
methyl (8S,9R,10S,13S,14S)-2-hexoxy-3-hydroxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70544595
(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-3-acetyloxy-2-ethoxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520172
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
methyl (8S,9R,10S,13S,14S)-11-(3,3-dimethylbutylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70544702
(5R,8S,9S,10S,11R,13S,14S,17S)-1,1-diethoxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520538
[(3R,5S,10S)-17-carbonobromidoyl-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 90243170
[(3R,5R,8S,9R,10S,12R,13S,14R,17R)-12-benzoyloxy-17-[(2R)-1-methoxy-1-oxopropan-2-yl]-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 124922742

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 70477760) is methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3[C@H](NCCC(C)C)C[C@]12C.
What is the InChIKey of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is ZXWBXICQZJIPIB-LWJUTMSTSA-N. The full InChI is InChI=1S/C33H49NO4/c1-21(2)16-18-34-28-20-33(4)26(13-14-27(33)31(36)37-5)25-12-11-23-19-24(15-17-32(23,3)29(25)28)38-30(35)22-9-7-6-8-10-22/h6-10,21,23-29,34H,11-20H2,1-5H3/t23-,24+,25-,26-,27+,28+,29+,32-,33-/m0/s1.
What are the key properties of methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 523.76 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,8S,9S,10S,11R,13S,14S,17S)-3-benzoyloxy-10,13-dimethyl-11-(3-methylbutylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 70477760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).