[13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate

C41H62O11 — CID 162978960

IUPAC[13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate
SMILESCC(=O)OCC12CC=C(C)C(C)C1C1CC(OC(C)=O)C3C4(C)CCC(=O)C(C)(C)C4C(OC4OCC(O)C(O)C4OC(C)=O)CC3(C)C1(C)CC2
InChIInChI=1S/C41H62O11/c1-21-11-14-41(20-49-23(3)42)16-15-39(9)26(31(41)22(21)2)17-28(50-24(4)43)35-38(8)13-12-30(46)37(6,7)34(38)29(18-40(35,39)10)52-36-33(51-25(5)44)32(47)27(45)19-48-36/h11,22,26-29,31-36,45,47H,12-20H2,1-10H3
InChIKeyZONUOOVIMBCLSE-UHFFFAOYSA-N
MW730.94 g/mol
LogP5.32
Rot. Bonds6

About [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate

[13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate (PubChem CID 162978960) has the molecular formula C41H62O11 and a molecular weight of 730.94 g/mol. Its IUPAC name is [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate.

Molecular Properties

Compound Name[13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate
PubChem CID162978960
Molecular FormulaC41H62O11
Molecular Weight730.94 g/mol
Exact Mass730.43
IUPAC Name[13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate
SMILESCC(=O)OCC12CC=C(C)C(C)C1C1CC(OC(C)=O)C3C4(C)CCC(=O)C(C)(C)C4C(OC4OCC(O)C(O)C4OC(C)=O)CC3(C)C1(C)CC2
InChIInChI=1S/C41H62O11/c1-21-11-14-41(20-49-23(3)42)16-15-39(9)26(31(41)22(21)2)17-28(50-24(4)43)35-38(8)13-12-30(46)37(6,7)34(38)29(18-40(35,39)10)52-36-33(51-25(5)44)32(47)27(45)19-48-36/h11,22,26-29,31-36,45,47H,12-20H2,1-10H3
InChIKeyZONUOOVIMBCLSE-UHFFFAOYSA-N
XLogP5.32
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

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Related Compounds

[(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate
CID 102287541
[(1R,3aR,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-12-yl] acetate
CID 22216282
(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162967661
[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate
CID 162856174
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 162846822
[(1S,3aS,5aR,5bS,7aR,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11908322
[2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 163005960
[(2R,3S,4R,5S)-2-[(2R,3R,4S,5S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-prop-2-enoxy-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-3-acetyloxy-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 132554684
(4,5-dihydroxy-3-methoxyoxan-2-yl) acetate
CID 146954175
[(1R,2S,3R,4S,4aR,6aR,6aS,6bR,8R,8aR,12aR,14bS)-3,4,8-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate
CID 15508092

Frequently Asked Questions

What is the IUPAC name of [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate?
The IUPAC name of [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate (CID 162978960) is [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate.
What is the SMILES notation for [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate?
The canonical SMILES for [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate is CC(=O)OCC12CC=C(C)C(C)C1C1CC(OC(C)=O)C3C4(C)CCC(=O)C(C)(C)C4C(OC4OCC(O)C(O)C4OC(C)=O)CC3(C)C1(C)CC2.
What is the InChIKey of [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate?
The InChIKey is ZONUOOVIMBCLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O11/c1-21-11-14-41(20-49-23(3)42)16-15-39(9)26(31(41)22(21)2)17-28(50-24(4)43)35-38(8)13-12-30(46)37(6,7)34(38)29(18-40(35,39)10)52-36-33(51-25(5)44)32(47)27(45)19-48-36/h11,22,26-29,31-36,45,47H,12-20H2,1-10H3.
What are the key properties of [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate?
[13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate has a molecular weight of 730.94 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [13-acetyloxy-8-(3-acetyloxy-4,5-dihydroxyoxan-2-yl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate is sourced from PubChem (CID 162978960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).