[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C35H37NO5 — CID 102253356

IUPAC[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)[C@H](Cc5ccccc5)NC(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C35H37NO5/c1-35-19-18-28-27-15-13-26(21-25(27)12-14-29(28)30(35)16-17-32(35)37)41-33(38)31(20-23-8-4-2-5-9-23)36-34(39)40-22-24-10-6-3-7-11-24/h2-11,13,15,21,28-31H,12,14,16-20,22H2,1H3,(H,36,39)/t28-,29-,30+,31+,35+/m1/s1
InChIKeyYCAMTRRXVGJANX-PGZPJYDJSA-N
MW551.68 g/mol
LogP6.55
Rot. Bonds7

About [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 102253356) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID102253356
Molecular FormulaC35H37NO5
Molecular Weight551.68 g/mol
Exact Mass551.27
IUPAC Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)[C@H](Cc5ccccc5)NC(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C35H37NO5/c1-35-19-18-28-27-15-13-26(21-25(27)12-14-29(28)30(35)16-17-32(35)37)41-33(38)31(20-23-8-4-2-5-9-23)36-34(39)40-22-24-10-6-3-7-11-24/h2-11,13,15,21,28-31H,12,14,16-20,22H2,1H3,(H,36,39)/t28-,29-,30+,31+,35+/m1/s1
InChIKeyYCAMTRRXVGJANX-PGZPJYDJSA-N
XLogP6.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
(8R,9S,13S,14S)-3-[fluoro(fluoro)methoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 172516404
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 635289
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
[(8S,9R,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 3-piperidin-1-ylpropanoate
CID 11873525
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
benzyl N-[(2S)-1-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102351403
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate
CID 3279509

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 102253356) is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is C[C@]12CC[C@@H]3c4ccc(OC(=O)[C@H](Cc5ccccc5)NC(=O)OCc5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is YCAMTRRXVGJANX-PGZPJYDJSA-N. The full InChI is InChI=1S/C35H37NO5/c1-35-19-18-28-27-15-13-26(21-25(27)12-14-29(28)30(35)16-17-32(35)37)41-33(38)31(20-23-8-4-2-5-9-23)36-34(39)40-22-24-10-6-3-7-11-24/h2-11,13,15,21,28-31H,12,14,16-20,22H2,1H3,(H,36,39)/t28-,29-,30+,31+,35+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 551.68 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 102253356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).