[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C50H81NO12 — CID 134204212

IUPAC[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
SMILESC/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](CC/C(C)=C/C)CC[C@H]1C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](OC)C1
InChIInChI=1S/C50H81NO12/c1-12-16-31(4)25-34(7)44(54)46(61-11)45(55)35(8)26-32(5)41(53)29-42(33(6)27-37-20-23-40(52)43(28-37)60-10)62-49(58)39-17-14-15-24-51(39)48(57)47(56)50(59)36(9)19-22-38(63-50)21-18-30(3)13-2/h12-13,16,26,31-34,36-40,42-43,45-46,52,55,59H,14-15,17-25,27-29H2,1-11H3/b16-12+,30-13+,35-26+/t31-,32-,33-,34-,36-,37+,38-,39+,40-,42+,43-,45-,46+,50-/m1/s1
InChIKeyCWATYCFNLUPSBC-DBERAIEBSA-N
MW888.19 g/mol
LogP7.03
Rot. Bonds23

About [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 134204212) has the molecular formula C50H81NO12 and a molecular weight of 888.19 g/mol. Its IUPAC name is [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID134204212
Molecular FormulaC50H81NO12
Molecular Weight888.19 g/mol
Exact Mass887.58
IUPAC Name[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
SMILESC/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](CC/C(C)=C/C)CC[C@H]1C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](OC)C1
InChIInChI=1S/C50H81NO12/c1-12-16-31(4)25-34(7)44(54)46(61-11)45(55)35(8)26-32(5)41(53)29-42(33(6)27-37-20-23-40(52)43(28-37)60-10)62-49(58)39-17-14-15-24-51(39)48(57)47(56)50(59)36(9)19-22-38(63-50)21-18-30(3)13-2/h12-13,16,26,31-34,36-40,42-43,45-46,52,55,59H,14-15,17-25,27-29H2,1-11H3/b16-12+,30-13+,35-26+/t31-,32-,33-,34-,36-,37+,38-,39+,40-,42+,43-,45-,46+,50-/m1/s1
InChIKeyCWATYCFNLUPSBC-DBERAIEBSA-N
XLogP7.03
TPSA186.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.19
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 166663162
[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 166663152
[(E,2R,3S,6R,9R,10R,12R)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5,7-trienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155076648
[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 10306827
(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14,20-dihydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 102533263
[(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 156516851
2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid
CID 166732662
[(2R,6R,7E,9S,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-2,6,8,10,12,14-hexamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(E,2S)-2,3-dimethyl-5-oxopent-3-enyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 91525519
(7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione
CID 59939285
[(E)-9,13-dihydroxy-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotridec-7-en-3-yl] 1-[2-[2-hydroxy-6-[(3E,5E,7E)-2-methoxy-3,9-dimethylundeca-3,5,7-trienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 143210525
[(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 59939630
(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
CID 167459433

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 134204212) is [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](CC/C(C)=C/C)CC[C@H]1C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](OC)C1.
What is the InChIKey of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is CWATYCFNLUPSBC-DBERAIEBSA-N. The full InChI is InChI=1S/C50H81NO12/c1-12-16-31(4)25-34(7)44(54)46(61-11)45(55)35(8)26-32(5)41(53)29-42(33(6)27-37-20-23-40(52)43(28-37)60-10)62-49(58)39-17-14-15-24-51(39)48(57)47(56)50(59)36(9)19-22-38(63-50)21-18-30(3)13-2/h12-13,16,26,31-34,36-40,42-43,45-46,52,55,59H,14-15,17-25,27-29H2,1-11H3/b16-12+,30-13+,35-26+/t31-,32-,33-,34-,36-,37+,38-,39+,40-,42+,43-,45-,46+,50-/m1/s1.
What are the key properties of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?
[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 888.19 g/mol, XLogP of 7.03, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 134204212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).