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

C46H54O8 — CID 87926263

IUPAC3,3-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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(C(CCC(=O)O)(CC(=O)O)c5cc(O)cc6c5[C@H]5CCC7(C)[C@@H](CC[C@@]7(O)C#C)[C@@H]5CC6)c4[C@H]3CCC21C
InChIInChI=1S/C46H54O8/c1-5-45(53)19-13-34-30-9-7-26-21-28(47)23-36(40(26)32(30)11-16-42(34,45)3)44(25-39(51)52,18-15-38(49)50)37-24-29(48)22-27-8-10-31-33(41(27)37)12-17-43(4)35(31)14-20-46(43,54)6-2/h1-2,21-24,30-35,47-48,53-54H,7-20,25H2,3-4H3,(H,49,50)(H,51,52)/t30-,31-,32+,33+,34+,35+,42?,43?,44?,45+,46+/m1/s1
InChIKeyXLKACEGOJRTGGT-DDINLJGSSA-N
MW734.93 g/mol
LogP7.16
Rot. Bonds7

About 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

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 (PubChem CID 87926263) has the molecular formula C46H54O8 and a molecular weight of 734.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID87926263
Molecular FormulaC46H54O8
Molecular Weight734.93 g/mol
Exact Mass734.38
IUPAC Name3,3-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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(C(CCC(=O)O)(CC(=O)O)c5cc(O)cc6c5[C@H]5CCC7(C)[C@@H](CC[C@@]7(O)C#C)[C@@H]5CC6)c4[C@H]3CCC21C
InChIInChI=1S/C46H54O8/c1-5-45(53)19-13-34-30-9-7-26-21-28(47)23-36(40(26)32(30)11-16-42(34,45)3)44(25-39(51)52,18-15-38(49)50)37-24-29(48)22-27-8-10-31-33(41(27)37)12-17-43(4)35(31)14-20-46(43,54)6-2/h1-2,21-24,30-35,47-48,53-54H,7-20,25H2,3-4H3,(H,49,50)(H,51,52)/t30-,31-,32+,33+,34+,35+,42?,43?,44?,45+,46+/m1/s1
InChIKeyXLKACEGOJRTGGT-DDINLJGSSA-N
XLogP7.16
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.93
LogP ≤ 57.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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,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
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(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
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
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
(8R,9S,13S,14S)-1,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 22298473
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(C(CCC(=O)O)(CC(=O)O)c5cc(O)cc6c5[C@H]5CCC7(C)[C@@H](CC[C@@]7(O)C#C)[C@@H]5CC6)c4[C@H]3CCC21C.
What is the InChIKey of 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?
The InChIKey is XLKACEGOJRTGGT-DDINLJGSSA-N. The full InChI is InChI=1S/C46H54O8/c1-5-45(53)19-13-34-30-9-7-26-21-28(47)23-36(40(26)32(30)11-16-42(34,45)3)44(25-39(51)52,18-15-38(49)50)37-24-29(48)22-27-8-10-31-33(41(27)37)12-17-43(4)35(31)14-20-46(43,54)6-2/h1-2,21-24,30-35,47-48,53-54H,7-20,25H2,3-4H3,(H,49,50)(H,51,52)/t30-,31-,32+,33+,34+,35+,42?,43?,44?,45+,46+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 734.93 g/mol, XLogP of 7.16, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87926263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).