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

C26H42O5 — CID 70060026

IUPAC2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCC1(O)CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H42O5/c1-17(27)21-7-8-22-20-6-5-19-15-26(29,16-30-13-14-31-18(2)28)12-11-24(19,3)23(20)9-10-25(21,22)4/h19-23,29H,5-16H2,1-4H3/t19?,20-,21+,22-,23-,24-,25+,26?/m0/s1
InChIKeyRPMGUJWNZPQERP-YGZATAAASA-N
MW434.62 g/mol
LogP4.55
Rot. Bonds6

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

2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate (PubChem CID 70060026) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate
PubChem CID70060026
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate
SMILESCC(=O)OCCOCC1(O)CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C26H42O5/c1-17(27)21-7-8-22-20-6-5-19-15-26(29,16-30-13-14-31-18(2)28)12-11-24(19,3)23(20)9-10-25(21,22)4/h19-23,29H,5-16H2,1-4H3/t19?,20-,21+,22-,23-,24-,25+,26?/m0/s1
InChIKeyRPMGUJWNZPQERP-YGZATAAASA-N
XLogP4.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(phenylmethoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 68946835
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(bromomethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70062184
2-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10808280
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10740933
1-[(3S,5S,10S,13S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71013505
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10597607
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949521
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexan-1-one
CID 101423977
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-acetyloxybutanoate
CID 166520073

Frequently Asked Questions

What is the IUPAC name of 2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate?
The IUPAC name of 2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate (CID 70060026) is 2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate.
What is the SMILES notation for 2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate?
The canonical SMILES for 2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate is CC(=O)OCCOCC1(O)CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate?
The InChIKey is RPMGUJWNZPQERP-YGZATAAASA-N. The full InChI is InChI=1S/C26H42O5/c1-17(27)21-7-8-22-20-6-5-19-15-26(29,16-30-13-14-31-18(2)28)12-11-24(19,3)23(20)9-10-25(21,22)4/h19-23,29H,5-16H2,1-4H3/t19?,20-,21+,22-,23-,24-,25+,26?/m0/s1.
What are the key properties of 2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate?
2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate has a molecular weight of 434.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate is sourced from PubChem (CID 70060026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).