[(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

C24H36O4 — CID 70624858

IUPAC[(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
SMILESCC(=O)OC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(O)C#CCO)C1
InChIInChI=1S/C24H36O4/c1-16(26)28-18-7-11-22(2)17(15-18)5-6-19-20(22)8-12-23(3)21(19)9-13-24(23,27)10-4-14-25/h17-21,25,27H,5-9,11-15H2,1-3H3/t17?,18?,19-,20-,21+,22+,23+,24?/m1/s1
InChIKeyDHYYNOMLZCPCDW-ILOFYRNOSA-N
MW388.55 g/mol
LogP3.69
Rot. Bonds1

About [(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

[(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 (PubChem CID 70624858) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70624858
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(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
SMILESCC(=O)OC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(O)C#CCO)C1
InChIInChI=1S/C24H36O4/c1-16(26)28-18-7-11-22(2)17(15-18)5-6-19-20(22)8-12-23(3)21(19)9-13-24(23,27)10-4-14-25/h17-21,25,27H,5-9,11-15H2,1-3H3/t17?,18?,19-,20-,21+,22+,23+,24?/m1/s1
InChIKeyDHYYNOMLZCPCDW-ILOFYRNOSA-N
XLogP3.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915023
[(3R,5R,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867935
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566410
(10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl) acetate
CID 3613431
(E)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 70625222
[(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
[(3R,5S,8R,9R,10S,13R,14R,17R)-17-acetyloxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031098
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[(1S)-1-sulfooxyethyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10253644
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1CC[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(O)C#CCO)C1.
What is the InChIKey of [(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?
The InChIKey is DHYYNOMLZCPCDW-ILOFYRNOSA-N. The full InChI is InChI=1S/C24H36O4/c1-16(26)28-18-7-11-22(2)17(15-18)5-6-19-20(22)8-12-23(3)21(19)9-13-24(23,27)10-4-14-25/h17-21,25,27H,5-9,11-15H2,1-3H3/t17?,18?,19-,20-,21+,22+,23+,24?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.55 g/mol, XLogP of 3.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70624858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).