(1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid

C36H53NO7 — CID 174061971

IUPAC(1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H]6[C@H]([C@@H]7OC(C#N)[C@@H](O)C(O)C7O)O[C@@]6(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C36H53NO7/c1-31(2)13-15-36(30(41)42)16-14-33(4)19(21(36)17-31)7-8-23-32(3)11-9-20-28(29-27(40)26(39)25(38)22(18-37)43-29)44-35(20,6)24(32)10-12-34(23,33)5/h7,20-29,38-40H,8-17H2,1-6H3,(H,41,42)/t20-,21?,22?,23?,24?,25-,26?,27?,28-,29-,32-,33-,34-,35-,36+/m1/s1
InChIKeyROEMNJAXNVWYNR-GGIQCVDYSA-N
MW611.82 g/mol
LogP4.99
Rot. Bonds2

About (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid

(1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid (PubChem CID 174061971) has the molecular formula C36H53NO7 and a molecular weight of 611.82 g/mol. Its IUPAC name is (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid
PubChem CID174061971
Molecular FormulaC36H53NO7
Molecular Weight611.82 g/mol
Exact Mass611.38
IUPAC Name(1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H]6[C@H]([C@@H]7OC(C#N)[C@@H](O)C(O)C7O)O[C@@]6(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C36H53NO7/c1-31(2)13-15-36(30(41)42)16-14-33(4)19(21(36)17-31)7-8-23-32(3)11-9-20-28(29-27(40)26(39)25(38)22(18-37)43-29)44-35(20,6)24(32)10-12-34(23,33)5/h7,20-29,38-40H,8-17H2,1-6H3,(H,41,42)/t20-,21?,22?,23?,24?,25-,26?,27?,28-,29-,32-,33-,34-,35-,36+/m1/s1
InChIKeyROEMNJAXNVWYNR-GGIQCVDYSA-N
XLogP4.99
TPSA140.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.82
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid with MolForge

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Related Compounds

(3R,6S)-6-[(6aR,6bS,8aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 174062066
(4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 130322812
(4aS,6aS,10S,12aS)-2,2,6a,6b,9,9,10,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 142319364
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664
(1S,2S,5S,10S,14R,15R,18R,21R,22R)-1,2,8,8,15,21-hexamethyl-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid
CID 162987188
(4aS,6aR,6aS,6bR,8aS,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162995320
(4aS,6aR,6bS,10R,11R,12aR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 166045615
(4aS,6aR,6aR,6bR,8aS,10R,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956511
(4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 98233492
(4aS,6aR,6aS,6bR,8aS,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956516
(4aR,6aS,6aS,6bR,8aS,10S,11R,12aS,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162956510
(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 102404550

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid?
The IUPAC name of (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid (CID 174061971) is (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid.
What is the SMILES notation for (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid?
The canonical SMILES for (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H]6[C@H]([C@@H]7OC(C#N)[C@@H](O)C(O)C7O)O[C@@]6(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid?
The InChIKey is ROEMNJAXNVWYNR-GGIQCVDYSA-N. The full InChI is InChI=1S/C36H53NO7/c1-31(2)13-15-36(30(41)42)16-14-33(4)19(21(36)17-31)7-8-23-32(3)11-9-20-28(29-27(40)26(39)25(38)22(18-37)43-29)44-35(20,6)24(32)10-12-34(23,33)5/h7,20-29,38-40H,8-17H2,1-6H3,(H,41,42)/t20-,21?,22?,23?,24?,25-,26?,27?,28-,29-,32-,33-,34-,35-,36+/m1/s1.
What are the key properties of (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid?
(1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid has a molecular weight of 611.82 g/mol, XLogP of 4.99, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,15R,18R,19R,21S)-19-[(2R,5S)-6-cyano-3,4,5-trihydroxyoxan-2-yl]-1,2,8,8,15,21-hexamethyl-20-oxahexacyclo[12.10.0.02,11.05,10.015,22.018,21]tetracos-11-ene-5-carboxylic acid is sourced from PubChem (CID 174061971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).