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

C46H74N2O14 — CID 164822033

IUPAC2-[(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
SMILESCCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](CO)[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]2CO
InChIInChI=1S/C46H74N2O14/c1-8-11-32-17-26(2)16-27(3)18-33(23-49)42-34(24-50)20-29(5)46(58,62-42)43(55)44(56)48-15-10-9-12-36(48)45(57)61-41(28(4)19-31-13-14-37(51)39(21-31)59-7)30(6)38(52)22-35(32)47-60-25-40(53)54/h17,19,27,29-34,36-39,41-42,49-52,58H,8-16,18,20-25H2,1-7H3,(H,53,54)/b26-17+,28-19+,47-35+/t27-,29+,30+,31-,32+,33+,34+,36-,37+,38-,39+,41+,42+,46+/m0/s1
InChIKeyXCUPYFLARUDBRL-VISBLFBXSA-N
MW879.10 g/mol
LogP3.94
Rot. Bonds10

About 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

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 (PubChem CID 164822033) has the molecular formula C46H74N2O14 and a molecular weight of 879.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID164822033
Molecular FormulaC46H74N2O14
Molecular Weight879.10 g/mol
Exact Mass878.51
IUPAC Name2-[(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
SMILESCCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](CO)[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]2CO
InChIInChI=1S/C46H74N2O14/c1-8-11-32-17-26(2)16-27(3)18-33(23-49)42-34(24-50)20-29(5)46(58,62-42)43(55)44(56)48-15-10-9-12-36(48)45(57)61-41(28(4)19-31-13-14-37(51)39(21-31)59-7)30(6)38(52)22-35(32)47-60-25-40(53)54/h17,19,27,29-34,36-39,41-42,49-52,58H,8-16,18,20-25H2,1-7H3,(H,53,54)/b26-17+,28-19+,47-35+/t27-,29+,30+,31-,32+,33+,34+,36-,37+,38-,39+,41+,42+,46+/m0/s1
InChIKeyXCUPYFLARUDBRL-VISBLFBXSA-N
XLogP3.94
TPSA242.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.10
LogP ≤ 53.94
H-Bond Donors ≤ 56
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-[(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 with MolForge

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Related Compounds

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
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-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-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 131667997
(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
(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,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,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
(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,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
(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](CO)[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]2CO.
What is the InChIKey of 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?
The InChIKey is XCUPYFLARUDBRL-VISBLFBXSA-N. The full InChI is InChI=1S/C46H74N2O14/c1-8-11-32-17-26(2)16-27(3)18-33(23-49)42-34(24-50)20-29(5)46(58,62-42)43(55)44(56)48-15-10-9-12-36(48)45(57)61-41(28(4)19-31-13-14-37(51)39(21-31)59-7)30(6)38(52)22-35(32)47-60-25-40(53)54/h17,19,27,29-34,36-39,41-42,49-52,58H,8-16,18,20-25H2,1-7H3,(H,53,54)/b26-17+,28-19+,47-35+/t27-,29+,30+,31-,32+,33+,34+,36-,37+,38-,39+,41+,42+,46+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 879.10 g/mol, XLogP of 3.94, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164822033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).