[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C26H38O6 — CID 70516970

IUPAC[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CC=C4CC(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H38O6/c1-15-12-22-20-7-6-18-13-19(32-17(3)28)8-10-24(18,4)21(20)9-11-25(22,5)26(15,30)23(29)14-31-16(2)27/h6,15,19-22,30H,7-14H2,1-5H3/t15?,19?,20-,21+,22+,24+,25+,26+/m1/s1
InChIKeyCKAXAJNLCNIWJN-NAANZGGLSA-N
MW446.58 g/mol
LogP3.99
Rot. Bonds4

About [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70516970) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70516970
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CC=C4CC(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H38O6/c1-15-12-22-20-7-6-18-13-19(32-17(3)28)8-10-24(18,4)21(20)9-11-25(22,5)26(15,30)23(29)14-31-16(2)27/h6,15,19-22,30H,7-14H2,1-5H3/t15?,19?,20-,21+,22+,24+,25+,26+/m1/s1
InChIKeyCKAXAJNLCNIWJN-NAANZGGLSA-N
XLogP3.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7091660
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[2-[(3R,8R,9S,10R,13S,14S,17R)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568901
[(8R,9S,10R,13S,14S,17R)-16-bromo-17-(2-fluoroacetyl)-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 88815795
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(8R,9S,10R,13S,14S,17R)-17-bromo-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91146888
(17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate
CID 3790102
1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 165353238
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70516970) is [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CC=C4CC(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is CKAXAJNLCNIWJN-NAANZGGLSA-N. The full InChI is InChI=1S/C26H38O6/c1-15-12-22-20-7-6-18-13-19(32-17(3)28)8-10-24(18,4)21(20)9-11-25(22,5)26(15,30)23(29)14-31-16(2)27/h6,15,19-22,30H,7-14H2,1-5H3/t15?,19?,20-,21+,22+,24+,25+,26+/m1/s1.
What are the key properties of [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 446.58 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70516970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).