[7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate

C39H62O10 — CID 78106013

IUPAC[7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate
SMILESCCCCCC(=O)OC1CC2(C)C(=CCC2C2CC(C(O)C(C)(C)O)OC2OC)C2(C)C(OC(C)=O)CC3C(C)(C)C(=O)CC(O)C3(C)C12
InChIInChI=1S/C39H62O10/c1-11-12-13-14-31(43)48-25-20-37(7)23(22-17-24(49-34(22)46-10)33(44)36(5,6)45)15-16-26(37)39(9)30(47-21(2)40)18-27-35(3,4)28(41)19-29(42)38(27,8)32(25)39/h16,22-25,27,29-30,32-34,42,44-45H,11-15,17-20H2,1-10H3
InChIKeyJEJMRHFAAVVELE-UHFFFAOYSA-N
MW690.91 g/mol
LogP5.28
Rot. Bonds10

About [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate

[7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate (PubChem CID 78106013) has the molecular formula C39H62O10 and a molecular weight of 690.91 g/mol. Its IUPAC name is [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate.

Molecular Properties

Compound Name[7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate
PubChem CID78106013
Molecular FormulaC39H62O10
Molecular Weight690.91 g/mol
Exact Mass690.43
IUPAC Name[7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate
SMILESCCCCCC(=O)OC1CC2(C)C(=CCC2C2CC(C(O)C(C)(C)O)OC2OC)C2(C)C(OC(C)=O)CC3C(C)(C)C(=O)CC(O)C3(C)C12
InChIInChI=1S/C39H62O10/c1-11-12-13-14-31(43)48-25-20-37(7)23(22-17-24(49-34(22)46-10)33(44)36(5,6)45)15-16-26(37)39(9)30(47-21(2)40)18-27-35(3,4)28(41)19-29(42)38(27,8)32(25)39/h16,22-25,27,29-30,32-34,42,44-45H,11-15,17-20H2,1-10H3
InChIKeyJEJMRHFAAVVELE-UHFFFAOYSA-N
XLogP5.28
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.91
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-1,11-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 162931159
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 101437872
[(5R,7R,8R,9R,10R,13R,17R)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 102196222
(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23661411
[(3R,5R,7R,8R,10S,13S,17S)-7-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 52918238
(3R,5R,7R,8R,9S,10S,13S,17S)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 162945587
[(5R,7R,8R,9R,10S,11R,13R,17R)-17-[(2R,3R,5S)-5-(3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 102196213
[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 46237231
[1-acetyloxy-17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 75254556
[17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
CID 163092550
[(1R,2R,3S,8R,10R,11R,15S,16S)-3-acetyloxy-15-[(3S,5R,6S)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-10-yl] acetate
CID 71726327
(1S)-1-[(2R,4S,5R)-4-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
CID 162981933

Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate?
The IUPAC name of [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate (CID 78106013) is [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate.
What is the SMILES notation for [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate?
The canonical SMILES for [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate is CCCCCC(=O)OC1CC2(C)C(=CCC2C2CC(C(O)C(C)(C)O)OC2OC)C2(C)C(OC(C)=O)CC3C(C)(C)C(=O)CC(O)C3(C)C12.
What is the InChIKey of [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate?
The InChIKey is JEJMRHFAAVVELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O10/c1-11-12-13-14-31(43)48-25-20-37(7)23(22-17-24(49-34(22)46-10)33(44)36(5,6)45)15-16-26(37)39(9)30(47-21(2)40)18-27-35(3,4)28(41)19-29(42)38(27,8)32(25)39/h16,22-25,27,29-30,32-34,42,44-45H,11-15,17-20H2,1-10H3.
What are the key properties of [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate?
[7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate has a molecular weight of 690.91 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-1-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-yl] hexanoate is sourced from PubChem (CID 78106013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).