(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

C52H81NO13S — CID 11498961

IUPAC(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
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](SCCCCC4CCOC4=O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C52H81NO13S/c1-10-15-38-25-31(2)24-32(3)26-43(62-8)47-44(63-9)28-34(5)52(60,66-47)48(56)49(57)53-21-13-11-17-39(53)51(59)65-46(35(6)40(54)30-41(38)55)33(4)27-36-18-19-45(42(29-36)61-7)67-23-14-12-16-37-20-22-64-50(37)58/h10,25,27,32,34-40,42-47,54,60H,1,11-24,26,28-30H2,2-9H3/b31-25+,33-27+/t32-,34+,35+,36+,37?,38+,39-,40-,42+,43-,44-,45+,46?,47+,52+/m0/s1
InChIKeyPRTLLGGFBISJQC-PFZIHFIESA-N
MW960.28 g/mol
LogP7.11
Rot. Bonds13

About (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

(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 (PubChem CID 11498961) has the molecular formula C52H81NO13S and a molecular weight of 960.28 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-[(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.

Molecular Properties

Compound Name(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
PubChem CID11498961
Molecular FormulaC52H81NO13S
Molecular Weight960.28 g/mol
Exact Mass959.54
IUPAC Name(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
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](SCCCCC4CCOC4=O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIInChI=1S/C52H81NO13S/c1-10-15-38-25-31(2)24-32(3)26-43(62-8)47-44(63-9)28-34(5)52(60,66-47)48(56)49(57)53-21-13-11-17-39(53)51(59)65-46(35(6)40(54)30-41(38)55)33(4)27-36-18-19-45(42(29-36)61-7)67-23-14-12-16-37-20-22-64-50(37)58/h10,25,27,32,34-40,42-47,54,60H,1,11-24,26,28-30H2,2-9H3/b31-25+,33-27+/t32-,34+,35+,36+,37?,38+,39-,40-,42+,43-,44-,45+,46?,47+,52+/m0/s1
InChIKeyPRTLLGGFBISJQC-PFZIHFIESA-N
XLogP7.11
TPSA184.43 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.28
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-[(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 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-[(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
(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
(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-[(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?
The IUPAC name of (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) is (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.
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-[(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?
The canonical SMILES for (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 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](SCCCCC4CCOC4=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-[(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?
The InChIKey is PRTLLGGFBISJQC-PFZIHFIESA-N. The full InChI is InChI=1S/C52H81NO13S/c1-10-15-38-25-31(2)24-32(3)26-43(62-8)47-44(63-9)28-34(5)52(60,66-47)48(56)49(57)53-21-13-11-17-39(53)51(59)65-46(35(6)40(54)30-41(38)55)33(4)27-36-18-19-45(42(29-36)61-7)67-23-14-12-16-37-20-22-64-50(37)58/h10,25,27,32,34-40,42-47,54,60H,1,11-24,26,28-30H2,2-9H3/b31-25+,33-27+/t32-,34+,35+,36+,37?,38+,39-,40-,42+,43-,44-,45+,46?,47+,52+/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-[(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?
(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 has a molecular weight of 960.28 g/mol, XLogP of 7.11, 13 rotatable bonds, 2 hydrogen bond donors, and 14 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-[(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 is sourced from PubChem (CID 11498961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).