[5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate

C50H74O13 — CID 90147790

IUPAC[5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate
SMILESCCCC(=O)OC1COC(OC2C(O)COC(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)[C@@]3(O)[C@H](C)C(=O)CCC(C)C)C2C)C(OC(=O)c2ccc(C)cc2)C1O
InChIInChI=1S/C50H74O13/c1-9-10-41(54)60-39-26-59-47(44(42(39)55)62-45(56)31-14-12-28(4)13-15-31)63-43-29(5)46(58-25-38(43)53)61-40-24-36-34-17-16-32-23-33(51)19-21-48(32,7)35(34)20-22-49(36,8)50(40,57)30(6)37(52)18-11-27(2)3/h12-16,27,29-30,33-36,38-40,42-44,46-47,51,53,55,57H,9-11,17-26H2,1-8H3/t29?,30-,33+,34-,35?,36+,38?,39?,40+,42?,43?,44?,46?,47?,48+,49+,50-/m1/s1
InChIKeyWKTXCOCJRHIHQV-TZXBJVACSA-N
MW883.13 g/mol
LogP6.38
Rot. Bonds14

About [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate

[5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate (PubChem CID 90147790) has the molecular formula C50H74O13 and a molecular weight of 883.13 g/mol. Its IUPAC name is [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate
PubChem CID90147790
Molecular FormulaC50H74O13
Molecular Weight883.13 g/mol
Exact Mass882.51
IUPAC Name[5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate
SMILESCCCC(=O)OC1COC(OC2C(O)COC(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)[C@@]3(O)[C@H](C)C(=O)CCC(C)C)C2C)C(OC(=O)c2ccc(C)cc2)C1O
InChIInChI=1S/C50H74O13/c1-9-10-41(54)60-39-26-59-47(44(42(39)55)62-45(56)31-14-12-28(4)13-15-31)63-43-29(5)46(58-25-38(43)53)61-40-24-36-34-17-16-32-23-33(51)19-21-48(32,7)35(34)20-22-49(36,8)50(40,57)30(6)37(52)18-11-27(2)3/h12-16,27,29-30,33-36,38-40,42-44,46-47,51,53,55,57H,9-11,17-26H2,1-8H3/t29?,30-,33+,34-,35?,36+,38?,39?,40+,42?,43?,44?,46?,47?,48+,49+,50-/m1/s1
InChIKeyWKTXCOCJRHIHQV-TZXBJVACSA-N
XLogP6.38
TPSA187.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.13
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate with MolForge

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Related Compounds

[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-5-hydroxy-4-[2-(4-nitrophenoxy)-2-oxoethyl]oxan-3-yl] 4-methylbenzoate;[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methoxybenzoate;[2-[2-[[(3R,8R,10R,13S,14S,16S,17S)-3-[[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate
CID 161469913
[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate
CID 90147788
[(3S,8R,10R,13S,14S,16S,17S)-16-[4-[4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxan-2-yl]oxy-5-hydroxy-3-methyloxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 90147784
[(2R,3S,4R,5S)-2-[(2S,3S,4R,5S)-3-acetyloxy-2-[[(3R,8S,9S,10R,13R,14R,16S,17R)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 162967062
[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(6-aminohexylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate
CID 90147786
[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate
CID 90149107
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 16749469
[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 90147830
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 3,4-dimethoxybenzoate
CID 163185216
[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexylcarbamoyloxy]-4-hydroxyoxan-3-yl] 4-methoxybenzoate
CID 90149089
[(3S,8R,10R,13S,14S,16S,17S)-16-[3-acetyloxy-4-[4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 90149084
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(2R)-1-dodecanoyloxypropan-2-yl]-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
CID 53237451

Frequently Asked Questions

What is the IUPAC name of [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate?
The IUPAC name of [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate (CID 90147790) is [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate?
The canonical SMILES for [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate is CCCC(=O)OC1COC(OC2C(O)COC(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)[C@@]3(O)[C@H](C)C(=O)CCC(C)C)C2C)C(OC(=O)c2ccc(C)cc2)C1O.
What is the InChIKey of [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate?
The InChIKey is WKTXCOCJRHIHQV-TZXBJVACSA-N. The full InChI is InChI=1S/C50H74O13/c1-9-10-41(54)60-39-26-59-47(44(42(39)55)62-45(56)31-14-12-28(4)13-15-31)63-43-29(5)46(58-25-38(43)53)61-40-24-36-34-17-16-32-23-33(51)19-21-48(32,7)35(34)20-22-49(36,8)50(40,57)30(6)37(52)18-11-27(2)3/h12-16,27,29-30,33-36,38-40,42-44,46-47,51,53,55,57H,9-11,17-26H2,1-8H3/t29?,30-,33+,34-,35?,36+,38?,39?,40+,42?,43?,44?,46?,47?,48+,49+,50-/m1/s1.
What are the key properties of [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate?
[5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate has a molecular weight of 883.13 g/mol, XLogP of 6.38, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butanoyloxy-2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4-hydroxyoxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 90147790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).