(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

C50H79NO13 — CID 24943478

IUPAC(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
SMILESCO[C@@H]1/C=C\CC/C=C/[C@@H](C)C[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/C50H79NO13/c1-30-16-12-10-11-13-17-37(60-7)28-38-21-19-35(6)50(59,64-38)47(56)48(57)51-23-15-14-18-39(51)49(58)63-42(32(3)26-36-20-22-40(52)43(27-36)61-8)29-41(53)31(2)25-34(5)45(55)46(62-9)44(54)33(4)24-30/h12-13,16-17,25,30-33,35-40,42-43,45-46,52,55,59H,10-11,14-15,18-24,26-29H2,1-9H3/b16-12+,17-13-,34-25?/t30-,31-,32-,33-,35-,36-,37-,38+,39+,40-,42+,43-,45-,46+,50-/m1/s1
InChIKeyAECQYJSBBZEBLQ-YQFSQESWSA-N
MW902.18 g/mol
LogP6.01
Rot. Bonds6

About (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

(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 (PubChem CID 24943478) has the molecular formula C50H79NO13 and a molecular weight of 902.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24943478
Molecular FormulaC50H79NO13
Molecular Weight902.18 g/mol
Exact Mass901.56
IUPAC Name(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
SMILESCO[C@@H]1/C=C\CC/C=C/[C@@H](C)C[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/C50H79NO13/c1-30-16-12-10-11-13-17-37(60-7)28-38-21-19-35(6)50(59,64-38)47(56)48(57)51-23-15-14-18-39(51)49(58)63-42(32(3)26-36-20-22-40(52)43(27-36)61-8)29-41(53)31(2)25-34(5)45(55)46(62-9)44(54)33(4)24-30/h12-13,16-17,25,30-33,35-40,42-43,45-46,52,55,59H,10-11,14-15,18-24,26-29H2,1-9H3/b16-12+,17-13-,34-25?/t30-,31-,32-,33-,35-,36-,37-,38+,39+,40-,42+,43-,45-,46+,50-/m1/s1
InChIKeyAECQYJSBBZEBLQ-YQFSQESWSA-N
XLogP6.01
TPSA195.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.18
LogP ≤ 56.01
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,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 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-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,28-triene-2,3,10,14,20-pentone
CID 24943473
(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,28Z,30S,32S,35R)-1,18,30-trihydroxy-12-[(2R)-1-[(1R,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-16,24,28-triene-2,3,10,14,20-pentone
CID 23376079
(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
(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,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
(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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1/C=C\CC/C=C/[C@@H](C)C[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,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?
The InChIKey is AECQYJSBBZEBLQ-YQFSQESWSA-N. The full InChI is InChI=1S/C50H79NO13/c1-30-16-12-10-11-13-17-37(60-7)28-38-21-19-35(6)50(59,64-38)47(56)48(57)51-23-15-14-18-39(51)49(58)63-42(32(3)26-36-20-22-40(52)43(27-36)61-8)29-41(53)31(2)25-34(5)45(55)46(62-9)44(54)33(4)24-30/h12-13,16-17,25,30-33,35-40,42-43,45-46,52,55,59H,10-11,14-15,18-24,26-29H2,1-9H3/b16-12+,17-13-,34-25?/t30-,31-,32-,33-,35-,36-,37-,38+,39+,40-,42+,43-,45-,46+,50-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 902.18 g/mol, XLogP of 6.01, 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,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 is sourced from PubChem (CID 24943478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).