[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane

C50H83N3O14 — CID 159862243

IUPAC[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane
SMILESC.CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)N4CCN(C)CC4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C49H79N3O14.CH4/c1-11-34-23-28(2)42(55)29(3)24-40(62-9)44-41(63-10)25-31(5)49(60,66-44)45(56)46(57)52-17-13-12-14-35(52)47(58)65-43(32(6)36(53)27-37(34)54)30(4)22-33-15-16-38(39(26-33)61-8)64-48(59)51-20-18-50(7)19-21-51;/h22-23,29,31-36,38-44,53,55,60H,11-21,24-27H2,1-10H3;1H4/b28-23+,30-22+;/t29-,31-,32-,33+,34-,35+,36+,38-,39-,40+,41+,42-,43-,44-,49-;/m1./s1
InChIKeyNRHIHXLKIJQQHQ-LJOZLLOHSA-N
MW950.22 g/mol
LogP4.47
Rot. Bonds7

About [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane

[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane (PubChem CID 159862243) has the molecular formula C50H83N3O14 and a molecular weight of 950.22 g/mol. Its IUPAC name is [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane.

Molecular Properties

Compound Name[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane
PubChem CID159862243
Molecular FormulaC50H83N3O14
Molecular Weight950.22 g/mol
Exact Mass949.59
IUPAC Name[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane
SMILESC.CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)N4CCN(C)CC4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C49H79N3O14.CH4/c1-11-34-23-28(2)42(55)29(3)24-40(62-9)44-41(63-10)25-31(5)49(60,66-44)45(56)46(57)52-17-13-12-14-35(52)47(58)65-43(32(6)36(53)27-37(34)54)30(4)22-33-15-16-38(39(26-33)61-8)64-48(59)51-20-18-50(7)19-21-51;/h22-23,29,31-36,38-44,53,55,60H,11-21,24-27H2,1-10H3;1H4/b28-23+,30-22+;/t29-,31-,32-,33+,34-,35+,36+,38-,39-,40+,41+,42-,43-,44-,49-;/m1./s1
InChIKeyNRHIHXLKIJQQHQ-LJOZLLOHSA-N
XLogP4.47
TPSA211.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.22
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane with MolForge

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Related Compounds

(1R,9S,12S,13R,14S,17R,18Z,20S,21S,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 70694690
(18E)-12-[1-(4-amino-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 67881878
(1R,9R,12S,13R,14R,17R,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(Z)-1-[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 124921594
(1S,9R,12R,13R,14S,17S,21R,23R,24R,25R,27S)-17-ethyl-1,14-dihydroxy-12-[1-[(1R,3S,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 162983140
(1R,9R,12S,13R,14R,17R,21S,23S,24R,25R,27R)-17-ethyl-1,14-dihydroxy-12-[(Z)-1-[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 124921593
(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 140893616
(1R,9S,12S,13R,14S,17S,18E,21S,23R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 59189011
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 10963840
(1R,9S,12S,13R,14S,17S,21S,23R,24R,25R,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1S,3S,4S)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 154825563
(1S,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 76971980
(18E)-12-[1-(4-but-2-ynoxy-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 67881838
17-ethyl-20-fluoro-1,14-dihydroxy-23,25-dimethoxy-12-[1-[3-methoxy-4-(2-methylphenoxy)cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 57153235

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane?
The IUPAC name of [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane (CID 159862243) is [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane.
What is the SMILES notation for [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane?
The canonical SMILES for [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane is C.CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)N4CCN(C)CC4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.
What is the InChIKey of [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane?
The InChIKey is NRHIHXLKIJQQHQ-LJOZLLOHSA-N. The full InChI is InChI=1S/C49H79N3O14.CH4/c1-11-34-23-28(2)42(55)29(3)24-40(62-9)44-41(63-10)25-31(5)49(60,66-44)45(56)46(57)52-17-13-12-14-35(52)47(58)65-43(32(6)36(53)27-37(34)54)30(4)22-33-15-16-38(39(26-33)61-8)64-48(59)51-20-18-50(7)19-21-51;/h22-23,29,31-36,38-44,53,55,60H,11-21,24-27H2,1-10H3;1H4/b28-23+,30-22+;/t29-,31-,32-,33+,34-,35+,36+,38-,39-,40+,41+,42-,43-,44-,49-;/m1./s1.
What are the key properties of [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane?
[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane has a molecular weight of 950.22 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,20S,21R,23S,24R,25S,27R)-17-ethyl-1,14,20-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 4-methylpiperazine-1-carboxylate;methane is sourced from PubChem (CID 159862243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).