(1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

C49H75NO13 — CID 42620429

IUPAC(1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCO[C@@H]1/C=C/C=C\C=C\CC[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C1
InChIInChI=1S/C49H75NO13/c1-30-17-13-11-9-10-12-14-18-36(59-6)28-37-22-20-34(5)49(58,63-37)46(55)47(56)50-24-16-15-19-38(50)48(57)62-41(32(3)26-35-21-23-39(51)42(27-35)60-7)29-40(52)31(2)25-33(4)44(54)45(61-8)43(30)53/h9-12,14,18,25,30-32,34-39,41-42,44-45,51,54,58H,13,15-17,19-24,26-29H2,1-8H3/b11-9+,12-10-,18-14+,33-25-/t30-,31-,32-,34-,35-,36-,37+,38+,39-,41+,42-,44-,45+,49-/m1/s1
InChIKeyQXMWTFNPXAUKET-KPDITFBVSA-N
MW886.13 g/mol
LogP5.54
Rot. Bonds6

About (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

(1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (PubChem CID 42620429) has the molecular formula C49H75NO13 and a molecular weight of 886.13 g/mol. Its IUPAC name is (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.

Molecular Properties

Compound Name(1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
PubChem CID42620429
Molecular FormulaC49H75NO13
Molecular Weight886.13 g/mol
Exact Mass885.52
IUPAC Name(1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
SMILESCO[C@@H]1/C=C/C=C\C=C\CC[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C1
InChIInChI=1S/C49H75NO13/c1-30-17-13-11-9-10-12-14-18-36(59-6)28-37-22-20-34(5)49(58,63-37)46(55)47(56)50-24-16-15-19-38(50)48(57)62-41(32(3)26-35-21-23-39(51)42(27-35)60-7)29-40(52)31(2)25-33(4)44(54)45(61-8)43(30)53/h9-12,14,18,25,30-32,34-39,41-42,44-45,51,54,58H,13,15-17,19-24,26-29H2,1-8H3/b11-9+,12-10-,18-14+,33-25-/t30-,31-,32-,34-,35-,36-,37+,38+,39-,41+,42-,44-,45+,49-/m1/s1
InChIKeyQXMWTFNPXAUKET-KPDITFBVSA-N
XLogP5.54
TPSA195.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.13
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone with MolForge

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Related Compounds

(1R,9S,12S,15R,18R,19R,21R,23S,24E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,28-triene-2,3,10,14,20-pentone
CID 24943478
(1R,9S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 59111246
(9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,30,35-heptamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 153375550
(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 131667537
(1R,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 58757256
(16E,24E,26E,28E)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 5374464
(1R)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 129010340
(1R,9S,12S,16E,21R,23S,24E,26E,28E,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 58731853
(1R,9S,12S,15R,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 153274811
(12S,16E,19R,23S,24E,30S,32S)-1,18-dihydroxy-12-[(2R)-1-[(3R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 173303292
(1R,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 158004725
(1R,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
CID 59921726

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The IUPAC name of (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone (CID 42620429) is (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone.
What is the SMILES notation for (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The canonical SMILES for (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is CO[C@@H]1/C=C/C=C\C=C\CC[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]([C@H](C)C[C@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C1.
What is the InChIKey of (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
The InChIKey is QXMWTFNPXAUKET-KPDITFBVSA-N. The full InChI is InChI=1S/C49H75NO13/c1-30-17-13-11-9-10-12-14-18-36(59-6)28-37-22-20-34(5)49(58,63-37)46(55)47(56)50-24-16-15-19-38(50)48(57)62-41(32(3)26-35-21-23-39(51)42(27-35)60-7)29-40(52)31(2)25-33(4)44(54)45(61-8)43(30)53/h9-12,14,18,25,30-32,34-39,41-42,44-45,51,54,58H,13,15-17,19-24,26-29H2,1-8H3/b11-9+,12-10-,18-14+,33-25-/t30-,31-,32-,34-,35-,36-,37+,38+,39-,41+,42-,44-,45+,49-/m1/s1.
What are the key properties of (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone?
(1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone has a molecular weight of 886.13 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone is sourced from PubChem (CID 42620429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).