[(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate

C45H70ClNO12 — CID 123875834

IUPAC[(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate
SMILESCC/C1=C\C(C)C[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)=CC3CC[C@@H](Cl)[C@H](OC)C3)[C@@H](C)[C@@H](OC(C)=O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C45H70ClNO12/c1-11-32-19-25(2)18-26(3)20-38(55-9)41-39(56-10)22-28(5)45(53,59-41)42(50)43(51)47-17-13-12-14-34(47)44(52)58-40(29(6)36(24-35(32)49)57-30(7)48)27(4)21-31-15-16-33(46)37(23-31)54-8/h19,21,25-26,28-29,31,33-34,36-41,53H,11-18,20,22-24H2,1-10H3/b27-21?,32-19+/t25?,26-,28+,29-,31?,33+,34-,36-,37+,38-,39-,40+,41+,45+/m0/s1
InChIKeyWDGYTJOBVMTYKX-IUHGDRCYSA-N
MW852.50 g/mol
LogP6.29
Rot. Bonds7

About [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate

[(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate (PubChem CID 123875834) has the molecular formula C45H70ClNO12 and a molecular weight of 852.50 g/mol. Its IUPAC name is [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate.

Molecular Properties

Compound Name[(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate
PubChem CID123875834
Molecular FormulaC45H70ClNO12
Molecular Weight852.50 g/mol
Exact Mass851.46
IUPAC Name[(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate
SMILESCC/C1=C\C(C)C[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)=CC3CC[C@@H](Cl)[C@H](OC)C3)[C@@H](C)[C@@H](OC(C)=O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C45H70ClNO12/c1-11-32-19-25(2)18-26(3)20-38(55-9)41-39(56-10)22-28(5)45(53,59-41)42(50)43(51)47-17-13-12-14-34(47)44(52)58-40(29(6)36(24-35(32)49)57-30(7)48)27(4)21-31-15-16-33(46)37(23-31)54-8/h19,21,25-26,28-29,31,33-34,36-41,53H,11-18,20,22-24H2,1-10H3/b27-21?,32-19+/t25?,26-,28+,29-,31?,33+,34-,36-,37+,38-,39-,40+,41+,45+/m0/s1
InChIKeyWDGYTJOBVMTYKX-IUHGDRCYSA-N
XLogP6.29
TPSA164.20 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate with MolForge

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Related Compounds

[(2R,4R)-4-[2-[(1R,9S,25S,27R)-14-acetyloxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] acetate
CID 91563872
[(1R,9S,12S,13S,14S,17R,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-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-14-yl] acetate
CID 123834473
(1R,9S,12S,13R,14S,17S,18E,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 172990313
(1R,9R,12S,13R,14R,17R,18E,21S,23S,24R,25R,27S)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 125326246
(1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(E)-1-[(3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 87106653
(1R,9S,13R,14S,17R,21S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 171329371
(1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 171669593
(1R,9R,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-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 170997263
1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-24,26-dimethoxy-13,19,21,28-tetramethyl-17-prop-2-enyl-11,29-dioxa-4-azatricyclo[23.3.1.04,9]nonacos-17-ene-2,3,10,16-tetrone
CID 91026554
2-[(1R,9S,13R,14S,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-17-yl]ethyl N-[[4-[[2-[(1R,9S,13R,14S,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-17-yl]ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 91525299
(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[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-17-ene-3,10,16-trione
CID 123966699
(1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone
CID 90821140

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate?
The IUPAC name of [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate (CID 123875834) is [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate.
What is the SMILES notation for [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate?
The canonical SMILES for [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate is CC/C1=C\C(C)C[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)=CC3CC[C@@H](Cl)[C@H](OC)C3)[C@@H](C)[C@@H](OC(C)=O)CC1=O)[C@H](C)C[C@@H]2OC.
What is the InChIKey of [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate?
The InChIKey is WDGYTJOBVMTYKX-IUHGDRCYSA-N. The full InChI is InChI=1S/C45H70ClNO12/c1-11-32-19-25(2)18-26(3)20-38(55-9)41-39(56-10)22-28(5)45(53,59-41)42(50)43(51)47-17-13-12-14-34(47)44(52)58-40(29(6)36(24-35(32)49)57-30(7)48)27(4)21-31-15-16-33(46)37(23-31)54-8/h19,21,25-26,28-29,31,33-34,36-41,53H,11-18,20,22-24H2,1-10H3/b27-21?,32-19+/t25?,26-,28+,29-,31?,33+,34-,36-,37+,38-,39-,40+,41+,45+/m0/s1.
What are the key properties of [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate?
[(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate has a molecular weight of 852.50 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,12S,13S,14S,17E,21S,23S,24R,25S,27R)-12-[1-[(3R,4R)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-14-yl] acetate is sourced from PubChem (CID 123875834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).