(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone

C50H77NO14S — CID 11549762

IUPAC(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone
SMILESC=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)OC(/C(C)=C/[C@@H]3CC[C@@H](OCCSC4CCOC4=O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C50H77NO14S/c1-10-13-35-23-29(2)22-30(3)24-41(60-8)45-42(61-9)26-32(5)50(58,65-45)46(54)47(55)51-18-12-11-14-36(51)48(56)64-44(33(6)37(52)28-38(35)53)31(4)25-34-15-16-39(40(27-34)59-7)62-20-21-66-43-17-19-63-49(43)57/h10,23,25,30,32-37,39-45,52,58H,1,11-22,24,26-28H2,2-9H3/b29-23+,31-25+/t30-,32+,33+,34-,35+,36-,37-,39+,40+,41-,42-,43?,44?,45+,50+/m0/s1
InChIKeyYZPCGMTXOLAUAF-WQNLTAMQSA-N
MW948.23 g/mol
LogP5.71
Rot. Bonds12

About (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone

(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone (PubChem CID 11549762) has the molecular formula C50H77NO14S and a molecular weight of 948.23 g/mol. Its IUPAC name is (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone.

Molecular Properties

Compound Name(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone
PubChem CID11549762
Molecular FormulaC50H77NO14S
Molecular Weight948.23 g/mol
Exact Mass947.51
IUPAC Name(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone
SMILESC=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)OC(/C(C)=C/[C@@H]3CC[C@@H](OCCSC4CCOC4=O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C50H77NO14S/c1-10-13-35-23-29(2)22-30(3)24-41(60-8)45-42(61-9)26-32(5)50(58,65-45)46(54)47(55)51-18-12-11-14-36(51)48(56)64-44(33(6)37(52)28-38(35)53)31(4)25-34-15-16-39(40(27-34)59-7)62-20-21-66-43-17-19-63-49(43)57/h10,23,25,30,32-37,39-45,52,58H,1,11-22,24,26-28H2,2-9H3/b29-23+,31-25+/t30-,32+,33+,34-,35+,36-,37-,39+,40+,41-,42-,43?,44?,45+,50+/m0/s1
InChIKeyYZPCGMTXOLAUAF-WQNLTAMQSA-N
XLogP5.71
TPSA193.66 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.23
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone with MolForge

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Related Compounds

(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butoxy]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-18-ene-2,3,10,16-tetrone
CID 11600493
(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1S,3R,4R)-3-methoxy-4-[4-(2-oxooxolan-3-yl)butylsulfanyl]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-18-ene-2,3,10,16-tetrone
CID 11498961
(1R,9S,12S,13R,14R,17S,18Z,21R,23R,24S,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-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 163027401
(1R,9S)-1,14-dihydroxy-12-[1-(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-2,3,10,16-tetrone
CID 129010422
(1R,9S,12S,13R,14S,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-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 171329370
(9S,13R,17R,18E,21S,27R)-1,14-dihydroxy-12-[(E)-1-(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-2,3,10,16-tetrone
CID 59118415
(13R,14S,17R,18E,21S,23S,24R)-1,14-dihydroxy-12-[(E)-1-[(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-2,3,10,16-tetrone
CID 59042420
(1R,9S,12S,13R,14S,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]-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-2,3,10,16-tetrone;hydron
CID 146472263
(1R,9S,12S,13R,14S,17R,18E,21S,23R,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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-2,3,10,16-tetrone
CID 162974131
(18E)-12-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-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-2,3,10,16-tetrone
CID 87985206
(1R,9S,12S,13R,17R,18E,21S,23S,24S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-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-18-ene-25-carbaldehyde
CID 129105521
(1R,9S,14S,17R,18E,24R,25S,27R)-1,14,25-trihydroxy-12-[(E)-1-[(1R,3R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-13,19,21,23,27-pentamethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 166837292

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone?
The IUPAC name of (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone (CID 11549762) is (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone.
What is the SMILES notation for (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone?
The canonical SMILES for (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone is C=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)OC(/C(C)=C/[C@@H]3CC[C@@H](OCCSC4CCOC4=O)[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,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone?
The InChIKey is YZPCGMTXOLAUAF-WQNLTAMQSA-N. The full InChI is InChI=1S/C50H77NO14S/c1-10-13-35-23-29(2)22-30(3)24-41(60-8)45-42(61-9)26-32(5)50(58,65-45)46(54)47(55)51-18-12-11-14-36(51)48(56)64-44(33(6)37(52)28-38(35)53)31(4)25-34-15-16-39(40(27-34)59-7)62-20-21-66-43-17-19-63-49(43)57/h10,23,25,30,32-37,39-45,52,58H,1,11-22,24,26-28H2,2-9H3/b29-23+,31-25+/t30-,32+,33+,34-,35+,36-,37-,39+,40+,41-,42-,43?,44?,45+,50+/m0/s1.
What are the key properties of (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone?
(1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone has a molecular weight of 948.23 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-[2-(2-oxooxolan-3-yl)sulfanylethoxy]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-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 11549762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).