2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid

C45H72N2O14 — CID 118233664

IUPAC2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid
SMILESCC[C@@H]1/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)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)C/C1=N/OCC(=O)O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C45H72N2O14/c1-10-31-18-25(2)17-26(3)19-37(57-8)41-38(58-9)21-28(5)45(55,61-41)42(52)43(53)47-16-12-11-13-33(47)44(54)60-40(27(4)20-30-14-15-34(48)36(22-30)56-7)29(6)35(49)23-32(31)46-59-24-39(50)51/h18,20,26,28-31,33-38,40-41,48-49,55H,10-17,19,21-24H2,1-9H3,(H,50,51)/b25-18+,27-20+,46-32-/t26-,28+,29+,30-,31+,33-,34+,35-,36+,37-,38-,40+,41+,45+/m0/s1
InChIKeyBUHVYURBVFBEMG-RMAIXUFBSA-N
MW865.07 g/mol
LogP4.36
Rot. Bonds9

About 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid

2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid (PubChem CID 118233664) has the molecular formula C45H72N2O14 and a molecular weight of 865.07 g/mol. Its IUPAC name is 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid
PubChem CID118233664
Molecular FormulaC45H72N2O14
Molecular Weight865.07 g/mol
Exact Mass864.50
IUPAC Name2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid
SMILESCC[C@@H]1/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)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)C/C1=N/OCC(=O)O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C45H72N2O14/c1-10-31-18-25(2)17-26(3)19-37(57-8)41-38(58-9)21-28(5)45(55,61-41)42(52)43(53)47-16-12-11-13-33(47)44(54)60-40(27(4)20-30-14-15-34(48)36(22-30)56-7)29(6)35(49)23-32(31)46-59-24-39(50)51/h18,20,26,28-31,33-38,40-41,48-49,55H,10-17,19,21-24H2,1-9H3,(H,50,51)/b25-18+,27-20+,46-32-/t26-,28+,29+,30-,31+,33-,34+,35-,36+,37-,38-,40+,41+,45+/m0/s1
InChIKeyBUHVYURBVFBEMG-RMAIXUFBSA-N
XLogP4.36
TPSA220.18 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.07
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid with MolForge

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Related Compounds

(1R,9S,12S,13R,14S,16Z,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-16-prop-2-ynoxyimino-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione
CID 118233535
2-[(E)-[(1R,9S,12S,13R,14S,17R,18E,21R,23R,24R,25R,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-bis(hydroxymethyl)-13,19,21,27-tetramethyl-2,3,10-trioxo-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid
CID 164822033
(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,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,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
(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
(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
(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
16-ethyl-1,13-dihydroxy-11-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-22,24-dimethoxy-12,18,20,26-tetramethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-2,3,9,15-tetrone
CID 85057840
(1R,9S,12S,13R,14S,16Z,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-16-(3-hydroxypropoxyimino)-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10-trione;methane
CID 172974543

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid (CID 118233664) is 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid is CC[C@@H]1/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)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)C/C1=N/OCC(=O)O)[C@H](C)C[C@@H]2OC.
What is the InChIKey of 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid?
The InChIKey is BUHVYURBVFBEMG-RMAIXUFBSA-N. The full InChI is InChI=1S/C45H72N2O14/c1-10-31-18-25(2)17-26(3)19-37(57-8)41-38(58-9)21-28(5)45(55,61-41)42(52)43(53)47-16-12-11-13-33(47)44(54)60-40(27(4)20-30-14-15-34(48)36(22-30)56-7)29(6)35(49)23-32(31)46-59-24-39(50)51/h18,20,26,28-31,33-38,40-41,48-49,55H,10-17,19,21-24H2,1-9H3,(H,50,51)/b25-18+,27-20+,46-32-/t26-,28+,29+,30-,31+,33-,34+,35-,36+,37-,38-,40+,41+,45+/m0/s1.
What are the key properties of 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid?
2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid has a molecular weight of 865.07 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(1R,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-2,3,10-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 118233664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).