[1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C63H79N5O8 — CID 134833208

IUPAC[1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3cn(C[C@H]4O[C@@H](n5ccc(=O)n(Cc6ccccc6)c5=O)C(OCc5ccccc5)C4OCc4ccccc4)nn3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C63H79N5O8/c1-58(2)30-32-63(33-31-61(6)46(47(63)35-58)23-24-50-60(5)28-26-51(69)59(3,4)49(60)25-29-62(50,61)7)56(71)75-41-45-37-66(65-64-45)38-48-53(73-39-43-19-13-9-14-20-43)54(74-40-44-21-15-10-16-22-44)55(76-48)67-34-27-52(70)68(57(67)72)36-42-17-11-8-12-18-42/h8-23,27,34,37,47-51,53-55,69H,24-26,28-33,35-36,38-41H2,1-7H3/t47-,48+,49?,50?,51-,53?,54?,55+,60-,61+,62+,63-/m0/s1
InChIKeyYKEKYQUUPSQOOZ-OUZNPVCPSA-N
MW1034.35 g/mol
LogP10.62
Rot. Bonds14

About [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 134833208) has the molecular formula C63H79N5O8 and a molecular weight of 1034.35 g/mol. Its IUPAC name is [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Name[1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID134833208
Molecular FormulaC63H79N5O8
Molecular Weight1034.35 g/mol
Exact Mass1033.59
IUPAC Name[1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3cn(C[C@H]4O[C@@H](n5ccc(=O)n(Cc6ccccc6)c5=O)C(OCc5ccccc5)C4OCc4ccccc4)nn3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C63H79N5O8/c1-58(2)30-32-63(33-31-61(6)46(47(63)35-58)23-24-50-60(5)28-26-51(69)59(3,4)49(60)25-29-62(50,61)7)56(71)75-41-45-37-66(65-64-45)38-48-53(73-39-43-19-13-9-14-20-43)54(74-40-44-21-15-10-16-22-44)55(76-48)67-34-27-52(70)68(57(67)72)36-42-17-11-8-12-18-42/h8-23,27,34,37,47-51,53-55,69H,24-26,28-33,35-36,38-41H2,1-7H3/t47-,48+,49?,50?,51-,53?,54?,55+,60-,61+,62+,63-/m0/s1
InChIKeyYKEKYQUUPSQOOZ-OUZNPVCPSA-N
XLogP10.62
TPSA148.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.35
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 134693033
(4aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;benzyl (4aS,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;chloromethylbenzene
CID 158035638
[1-(4-cyanophenyl)triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 86764858
[1-(4-chlorophenyl)triazol-4-yl]methyl (4aS,6aS,6bR,10R,11R,12aR)-11-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 163704854
benzyl (4aS,6aS,6bR,10S,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 174061917
benzyl (4aS,6aS,6bR,12aS)-10-[[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 174062051
benzyl (4aS,6aS,6bR,12aS)-10-[(2S,5S)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 174061915
[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methyl (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[1-[2-(4-methylphenyl)-2-oxoethyl]triazol-4-yl]methoxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 134693024
benzyl (4aS,6aR,6aS,6bR,8aR,10S,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 166005313
benzyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 25156607
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate
CID 134152213
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate
CID 56676899

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 134833208) is [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3cn(C[C@H]4O[C@@H](n5ccc(=O)n(Cc6ccccc6)c5=O)C(OCc5ccccc5)C4OCc4ccccc4)nn3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is YKEKYQUUPSQOOZ-OUZNPVCPSA-N. The full InChI is InChI=1S/C63H79N5O8/c1-58(2)30-32-63(33-31-61(6)46(47(63)35-58)23-24-50-60(5)28-26-51(69)59(3,4)49(60)25-29-62(50,61)7)56(71)75-41-45-37-66(65-64-45)38-48-53(73-39-43-19-13-9-14-20-43)54(74-40-44-21-15-10-16-22-44)55(76-48)67-34-27-52(70)68(57(67)72)36-42-17-11-8-12-18-42/h8-23,27,34,37,47-51,53-55,69H,24-26,28-33,35-36,38-41H2,1-7H3/t47-,48+,49?,50?,51-,53?,54?,55+,60-,61+,62+,63-/m0/s1.
What are the key properties of [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
[1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1034.35 g/mol, XLogP of 10.62, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl]triazol-4-yl]methyl (4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 134833208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).