(2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid

C45H53NO8 — CID 87941398

IUPAC(2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(C(CC(=O)O)(c5cc(O)cc6c5[C@H]5CCC7(C)[C@@H](CC[C@@]7(O)C#C)[C@@H]5CC6)[C@H](N)C(=O)O)c4[C@H]3CCC21C
InChIInChI=1S/C45H53NO8/c1-5-43(53)17-13-32-28-9-7-24-19-26(47)21-34(37(24)30(28)11-15-41(32,43)3)45(23-36(49)50,39(46)40(51)52)35-22-27(48)20-25-8-10-29-31(38(25)35)12-16-42(4)33(29)14-18-44(42,54)6-2/h1-2,19-22,28-33,39,47-48,53-54H,7-18,23,46H2,3-4H3,(H,49,50)(H,51,52)/t28-,29-,30+,31+,32+,33+,39-,41?,42?,43+,44+,45?/m1/s1
InChIKeyRCPUEIVOHLFFDL-XZOXDXDDSA-N
MW735.92 g/mol
LogP5.71
Rot. Bonds6

About (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid

(2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid (PubChem CID 87941398) has the molecular formula C45H53NO8 and a molecular weight of 735.92 g/mol. Its IUPAC name is (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid
PubChem CID87941398
Molecular FormulaC45H53NO8
Molecular Weight735.92 g/mol
Exact Mass735.38
IUPAC Name(2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(C(CC(=O)O)(c5cc(O)cc6c5[C@H]5CCC7(C)[C@@H](CC[C@@]7(O)C#C)[C@@H]5CC6)[C@H](N)C(=O)O)c4[C@H]3CCC21C
InChIInChI=1S/C45H53NO8/c1-5-43(53)17-13-32-28-9-7-24-19-26(47)21-34(37(24)30(28)11-15-41(32,43)3)45(23-36(49)50,39(46)40(51)52)35-22-27(48)20-25-8-10-29-31(38(25)35)12-16-42(4)33(29)14-18-44(42,54)6-2/h1-2,19-22,28-33,39,47-48,53-54H,7-18,23,46H2,3-4H3,(H,49,50)(H,51,52)/t28-,29-,30+,31+,32+,33+,39-,41?,42?,43+,44+,45?/m1/s1
InChIKeyRCPUEIVOHLFFDL-XZOXDXDDSA-N
XLogP5.71
TPSA181.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.92
LogP ≤ 55.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]hexanedioic acid
CID 87926263
[(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate
CID 174558129
(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-carbaldehyde
CID 174348056
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;methylsulfinylmethane
CID 139146430
[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-hydroxypropanoate
CID 87285663
[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate
CID 87990646
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);nitromethane
CID 139145145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid?
The IUPAC name of (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid (CID 87941398) is (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid is C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(C(CC(=O)O)(c5cc(O)cc6c5[C@H]5CCC7(C)[C@@H](CC[C@@]7(O)C#C)[C@@H]5CC6)[C@H](N)C(=O)O)c4[C@H]3CCC21C.
What is the InChIKey of (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid?
The InChIKey is RCPUEIVOHLFFDL-XZOXDXDDSA-N. The full InChI is InChI=1S/C45H53NO8/c1-5-43(53)17-13-32-28-9-7-24-19-26(47)21-34(37(24)30(28)11-15-41(32,43)3)45(23-36(49)50,39(46)40(51)52)35-22-27(48)20-25-8-10-29-31(38(25)35)12-16-42(4)33(29)14-18-44(42,54)6-2/h1-2,19-22,28-33,39,47-48,53-54H,7-18,23,46H2,3-4H3,(H,49,50)(H,51,52)/t28-,29-,30+,31+,32+,33+,39-,41?,42?,43+,44+,45?/m1/s1.
What are the key properties of (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid?
(2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid has a molecular weight of 735.92 g/mol, XLogP of 5.71, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid is sourced from PubChem (CID 87941398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).