2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde

C23H34O3 — CID 88956176

IUPAC2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde
SMILESC#C[C@]1(O)CCC2C3CC[C@H]4C[C@H](OCC=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H34O3/c1-4-23(25)12-9-20-18-6-5-16-15-17(26-14-13-24)7-10-21(16,2)19(18)8-11-22(20,23)3/h1,13,16-20,25H,5-12,14-15H2,2-3H3/t16-,17+,18?,19?,20?,21-,22-,23-/m0/s1
InChIKeySIBCIGANHRQCGR-YBQSFBLHSA-N
MW358.52 g/mol
LogP3.98
Rot. Bonds3

About 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde

2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde (PubChem CID 88956176) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde.

Molecular Properties

Compound Name2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde
PubChem CID88956176
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde
SMILESC#C[C@]1(O)CCC2C3CC[C@H]4C[C@H](OCC=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H34O3/c1-4-23(25)12-9-20-18-6-5-16-15-17(26-14-13-24)7-10-21(16,2)19(18)8-11-22(20,23)3/h1,13,16-20,25H,5-12,14-15H2,2-3H3/t16-,17+,18?,19?,20?,21-,22-,23-/m0/s1
InChIKeySIBCIGANHRQCGR-YBQSFBLHSA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde with MolForge

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Related Compounds

[(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88956175
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
(3R,5S,8R,9S,10S,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868790
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794
(3S,5S,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566155
(3R,5R,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566156
(5S,8R,9S,10S,13S,14S,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566191
(3R,5S,8R,9S,10S,13R,14R,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867691
[(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70624858
(8R,9R,10S,13S,14S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87315879
17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4555496
[(5S,17R)-17-acetyloxy-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043762

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde?
The IUPAC name of 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde (CID 88956176) is 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde.
What is the SMILES notation for 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde?
The canonical SMILES for 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde is C#C[C@]1(O)CCC2C3CC[C@H]4C[C@H](OCC=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde?
The InChIKey is SIBCIGANHRQCGR-YBQSFBLHSA-N. The full InChI is InChI=1S/C23H34O3/c1-4-23(25)12-9-20-18-6-5-16-15-17(26-14-13-24)7-10-21(16,2)19(18)8-11-22(20,23)3/h1,13,16-20,25H,5-12,14-15H2,2-3H3/t16-,17+,18?,19?,20?,21-,22-,23-/m0/s1.
What are the key properties of 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde?
2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde has a molecular weight of 358.52 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde is sourced from PubChem (CID 88956176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).