ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate

C40H62O7 — CID 139747214

IUPACethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C)C(=O)C(C)C
InChIInChI=1S/C40H62O7/c1-7-43-38(42)30(37(41)25(2)3)22-26(4)31-16-17-32-29-15-14-27-23-28(46-35-12-8-10-20-44-35)24-34(47-36-13-9-11-21-45-36)40(27,6)33(29)18-19-39(31,32)5/h14-15,25-26,28,30-36H,7-13,16-24H2,1-6H3/t26-,28-,30?,31-,32+,33+,34+,35?,36?,39-,40+/m1/s1
InChIKeyGBAYNXYFZUVKDT-AOOPJJIMSA-N
MW654.93 g/mol
LogP8.35
Rot. Bonds11

About ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate

ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate (PubChem CID 139747214) has the molecular formula C40H62O7 and a molecular weight of 654.93 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate
PubChem CID139747214
Molecular FormulaC40H62O7
Molecular Weight654.93 g/mol
Exact Mass654.45
IUPAC Nameethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C)C(=O)C(C)C
InChIInChI=1S/C40H62O7/c1-7-43-38(42)30(37(41)25(2)3)22-26(4)31-16-17-32-29-15-14-27-23-28(46-35-12-8-10-20-44-35)24-34(47-36-13-9-11-21-45-36)40(27,6)33(29)18-19-39(31,32)5/h14-15,25-26,28,30-36H,7-13,16-24H2,1-6H3/t26-,28-,30?,31-,32+,33+,34+,35?,36?,39-,40+/m1/s1
InChIKeyGBAYNXYFZUVKDT-AOOPJJIMSA-N
XLogP8.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.93
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate with MolForge

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Related Compounds

2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl methanesulfonate
CID 139747219
(6R)-6-[(1S,3S,9S,10R,13R,14R,17R)-1,3-bis(2-ethoxyethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-2-(oxan-2-yloxy)heptan-4-one
CID 139724749
(2S,5S)-2-[(3S,10R,13R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one
CID 142521842
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-(1-bromopropan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67788349
(1S,3R,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(1R)-1-(oxan-2-yloxy)ethyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 10070536
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14031181
[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(Z,2R)-6-methyl-6-(oxan-2-yloxy)-5-oxohept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 102122512
2-[(9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 57256264
[(1S,3S,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 70495406
[(1S,3R,9S,10R,13S,14R,17S)-1-acetyloxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10319744
[(1S,3R,9S,10R,13S,14R,17S)-1-acetyloxy-17-[(1R)-1-(3-hydroxy-3-propylhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 18666032
[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-(3-oxobutan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 139699471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate (CID 139747214) is ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate is CCOC(=O)C(C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C)C(=O)C(C)C.
What is the InChIKey of ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate?
The InChIKey is GBAYNXYFZUVKDT-AOOPJJIMSA-N. The full InChI is InChI=1S/C40H62O7/c1-7-43-38(42)30(37(41)25(2)3)22-26(4)31-16-17-32-29-15-14-27-23-28(46-35-12-8-10-20-44-35)24-34(47-36-13-9-11-21-45-36)40(27,6)33(29)18-19-39(31,32)5/h14-15,25-26,28,30-36H,7-13,16-24H2,1-6H3/t26-,28-,30?,31-,32+,33+,34+,35?,36?,39-,40+/m1/s1.
What are the key properties of ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate?
ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate has a molecular weight of 654.93 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-[(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-3-oxopentanoate is sourced from PubChem (CID 139747214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).