(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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

C51H73NO13S — CID 122693772

IUPAC(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=S)Oc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C51H73NO13S/c1-10-16-36-24-30(2)23-31(3)25-43(60-8)46-44(61-9)27-33(5)51(58,65-46)47(55)48(56)52-22-15-14-19-38(52)49(57)64-45(34(6)39(53)29-40(36)54)32(4)26-35-20-21-41(42(28-35)59-7)63-50(66)62-37-17-12-11-13-18-37/h10-13,17-18,24,26,31,33-36,38-39,41-46,53,58H,1,14-16,19-23,25,27-29H2,2-9H3/b30-24+,32-26+/t31-,33+,34+,35-,36+,38-,39-,41+,42+,43-,44-,45+,46+,51+/m0/s1
InChIKeyGQYAUMKBBJNWRG-VUEJFUHSSA-N
MW940.21 g/mol
LogP7.03
Rot. Bonds9

About (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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 122693772) has the molecular formula C51H73NO13S and a molecular weight of 940.21 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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 CID122693772
Molecular FormulaC51H73NO13S
Molecular Weight940.21 g/mol
Exact Mass939.48
IUPAC Name(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=S)Oc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C51H73NO13S/c1-10-16-36-24-30(2)23-31(3)25-43(60-8)46-44(61-9)27-33(5)51(58,65-46)47(55)48(56)52-22-15-14-19-38(52)49(57)64-45(34(6)39(53)29-40(36)54)32(4)26-35-20-21-41(42(28-35)59-7)63-50(66)62-37-17-12-11-13-18-37/h10-13,17-18,24,26,31,33-36,38-39,41-46,53,58H,1,14-16,19-23,25,27-29H2,2-9H3/b30-24+,32-26+/t31-,33+,34+,35-,36+,38-,39-,41+,42+,43-,44-,45+,46+,51+/m0/s1
InChIKeyGQYAUMKBBJNWRG-VUEJFUHSSA-N
XLogP7.03
TPSA176.59 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.21
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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)-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,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,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
4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-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-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid
CID 11967395
4-[4-[2-(1,14-dihydroxy-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-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid
CID 73156463
(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
12-[1-[4-(1-benzylindol-5-yl)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 57133917
12-[1-(4-azido-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 57244833

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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 122693772) is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=S)Oc4ccccc4)[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,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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 GQYAUMKBBJNWRG-VUEJFUHSSA-N. The full InChI is InChI=1S/C51H73NO13S/c1-10-16-36-24-30(2)23-31(3)25-43(60-8)46-44(61-9)27-33(5)51(58,65-46)47(55)48(56)52-22-15-14-19-38(52)49(57)64-45(34(6)39(53)29-40(36)54)32(4)26-35-20-21-41(42(28-35)59-7)63-50(66)62-37-17-12-11-13-18-37/h10-13,17-18,24,26,31,33-36,38-39,41-46,53,58H,1,14-16,19-23,25,27-29H2,2-9H3/b30-24+,32-26+/t31-,33+,34+,35-,36+,38-,39-,41+,42+,43-,44-,45+,46+,51+/m0/s1.
What are the key properties of (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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 940.21 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[(E)-1-[(1R,3R,4R)-3-methoxy-4-phenoxycarbothioyloxycyclohexyl]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 122693772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).