[(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate

C43H72N2O15S — CID 154933007

IUPAC[(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate
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/OS(=O)(=O)O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C43H72N2O15S/c1-10-30-18-24(2)17-25(3)19-36(56-8)39-37(57-9)21-27(5)43(51,59-39)40(48)41(49)45-16-12-11-13-32(45)42(50)58-38(26(4)20-29-14-15-33(46)35(22-29)55-7)28(6)34(47)23-31(30)44-60-61(52,53)54/h18,20,25,27-30,32-40,46-48,51H,10-17,19,21-23H2,1-9H3,(H,52,53,54)/b24-18+,26-20+,44-31-/t25-,27+,28+,29-,30+,32-,33+,34-,35+,36-,37-,38+,39+,40?,43+/m0/s1
InChIKeyGBBRPJQOFOYQHO-NNKOZKBISA-N
MW889.11 g/mol
LogP3.87
Rot. Bonds8

About [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate

[(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate (PubChem CID 154933007) has the molecular formula C43H72N2O15S and a molecular weight of 889.11 g/mol. Its IUPAC name is [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate.

Molecular Properties

Compound Name[(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate
PubChem CID154933007
Molecular FormulaC43H72N2O15S
Molecular Weight889.11 g/mol
Exact Mass888.47
IUPAC Name[(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate
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/OS(=O)(=O)O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C43H72N2O15S/c1-10-30-18-24(2)17-25(3)19-36(56-8)39-37(57-9)21-27(5)43(51,59-39)40(48)41(49)45-16-12-11-13-32(45)42(50)58-38(26(4)20-29-14-15-33(46)35(22-29)55-7)28(6)34(47)23-31(30)44-60-61(52,53)54/h18,20,25,27-30,32-40,46-48,51H,10-17,19,21-23H2,1-9H3,(H,52,53,54)/b24-18+,26-20+,44-31-/t25-,27+,28+,29-,30+,32-,33+,34-,35+,36-,37-,38+,39+,40?,43+/m0/s1
InChIKeyGBBRPJQOFOYQHO-NNKOZKBISA-N
XLogP3.87
TPSA240.41 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.11
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate with MolForge

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Related Compounds

(1R,2R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-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-3,10,16-trione
CID 90278677
(1R,9S,13R,14S,17S,18E,21S,23S,24S,25S,27R)-1,2,14-trihydroxy-12-[(E)-1-[(1S,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-3,10,16-trione
CID 162889544
[(18E)-17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10,16-trioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-2-yl] acetate
CID 67941503
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,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,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,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
(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,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

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate?
The IUPAC name of [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate (CID 154933007) is [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate.
What is the SMILES notation for [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate?
The canonical SMILES for [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate 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/OS(=O)(=O)O)[C@H](C)C[C@@H]2OC.
What is the InChIKey of [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate?
The InChIKey is GBBRPJQOFOYQHO-NNKOZKBISA-N. The full InChI is InChI=1S/C43H72N2O15S/c1-10-30-18-24(2)17-25(3)19-36(56-8)39-37(57-9)21-27(5)43(51,59-39)40(48)41(49)45-16-12-11-13-32(45)42(50)58-38(26(4)20-29-14-15-33(46)35(22-29)55-7)28(6)34(47)23-31(30)44-60-61(52,53)54/h18,20,25,27-30,32-40,46-48,51H,10-17,19,21-23H2,1-9H3,(H,52,53,54)/b24-18+,26-20+,44-31-/t25-,27+,28+,29-,30+,32-,33+,34-,35+,36-,37-,38+,39+,40?,43+/m0/s1.
What are the key properties of [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate?
[(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate has a molecular weight of 889.11 g/mol, XLogP of 3.87, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-ethyl-1,2,14-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-3,10-dioxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-16-ylidene]amino] hydrogen sulfate is sourced from PubChem (CID 154933007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).