[12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate

C42H68O7 — CID 163063234

IUPAC[12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate
SMILESC=C(CCC(C)C1CC=C2C3=C(C(O)C(OC(C)=O)C21C)C1(C)CC(O)C(OC(=O)CCCCCCCCCO)C(C)(C)C1CC3)C(C)C
InChIInChI=1S/C42H68O7/c1-26(2)27(3)18-19-28(4)31-21-22-32-30-20-23-34-40(6,7)38(49-35(46)17-15-13-11-10-12-14-16-24-43)33(45)25-41(34,8)36(30)37(47)39(42(31,32)9)48-29(5)44/h22,26,28,31,33-34,37-39,43,45,47H,3,10-21,23-25H2,1-2,4-9H3
InChIKeyIGVGDAIOAPBYLG-UHFFFAOYSA-N
MW685.00 g/mol
LogP8.40
Rot. Bonds16

About [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate

[12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate (PubChem CID 163063234) has the molecular formula C42H68O7 and a molecular weight of 685.00 g/mol. Its IUPAC name is [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate.

Molecular Properties

Compound Name[12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate
PubChem CID163063234
Molecular FormulaC42H68O7
Molecular Weight685.00 g/mol
Exact Mass684.50
IUPAC Name[12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate
SMILESC=C(CCC(C)C1CC=C2C3=C(C(O)C(OC(C)=O)C21C)C1(C)CC(O)C(OC(=O)CCCCCCCCCO)C(C)(C)C1CC3)C(C)C
InChIInChI=1S/C42H68O7/c1-26(2)27(3)18-19-28(4)31-21-22-32-30-20-23-34-40(6,7)38(49-35(46)17-15-13-11-10-12-14-16-24-43)33(45)25-41(34,8)36(30)37(47)39(42(31,32)9)48-29(5)44/h22,26,28,31,33-34,37-39,43,45,47H,3,10-21,23-25H2,1-2,4-9H3
InChIKeyIGVGDAIOAPBYLG-UHFFFAOYSA-N
XLogP8.40
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.00
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate with MolForge

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Related Compounds

[(2S,3S,5S,10R,11S,12S,13S,17S)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 139587717
[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminoacetate
CID 59964987
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 3011634
4-[[(2R,3R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-4-oxobutanoic acid
CID 101262587
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 4-(hydroxyamino)-4-oxobutanoate
CID 3011644
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3-(2-aminoacetyl)oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-aminoacetate;bis(2,2,2-trifluoroacetic acid)
CID 44566931
[12-acetyloxy-11-hydroxy-17-[4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-4,4,10,13-tetramethyl-3-sulfooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 16-hydroxyhexadecanoate
CID 78298078
[(2R,3R,5R,10S,11R,12R,13R,17R)-2-hydroxy-11-methoxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-(trioxidanylsulfanyloxy)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 58652890
[(2R,3R,5R,11R,12R,17R)-12-acetyloxy-3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxy-11-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 59964962
[(2R,3R,10S,11R,12R,13S,17R)-13-acetyl-2,11,12-trihydroxy-4,4,10-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hypoiodite
CID 152869415
[3,5-dihydroxy-1,1,4a,6a-tetramethyl-7-(5-methyl-4-methylidenehexyl)-2-sulfooxy-3,4,5,6,7,8,9,11,12,12a-decahydro-2H-chrysen-6-yl] acetate
CID 162997502
[2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 14675978

Frequently Asked Questions

What is the IUPAC name of [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate?
The IUPAC name of [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate (CID 163063234) is [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate.
What is the SMILES notation for [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate?
The canonical SMILES for [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate is C=C(CCC(C)C1CC=C2C3=C(C(O)C(OC(C)=O)C21C)C1(C)CC(O)C(OC(=O)CCCCCCCCCO)C(C)(C)C1CC3)C(C)C.
What is the InChIKey of [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate?
The InChIKey is IGVGDAIOAPBYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68O7/c1-26(2)27(3)18-19-28(4)31-21-22-32-30-20-23-34-40(6,7)38(49-35(46)17-15-13-11-10-12-14-16-24-43)33(45)25-41(34,8)36(30)37(47)39(42(31,32)9)48-29(5)44/h22,26,28,31,33-34,37-39,43,45,47H,3,10-21,23-25H2,1-2,4-9H3.
What are the key properties of [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate?
[12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate has a molecular weight of 685.00 g/mol, XLogP of 8.40, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate is sourced from PubChem (CID 163063234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).