(1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one

About (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one

(1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one (PubChem CID 53483843) has the molecular formula C41H63N3O9 and a molecular weight of 741.97 g/mol. Its IUPAC name is (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one.

Molecular Properties

Compound Name	(1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
PubChem CID	53483843
Molecular Formula	C41H63N3O9
Molecular Weight	741.97 g/mol
Exact Mass	741.46
IUPAC Name	(1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
SMILES	C=C1CCCC(=O)[C@@]2(C[C@H](C)[C@@H](C)CN=[N+]=[N-])CCC(CO)=C[C@@H]2[C@@H]2O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(O[C@@H](CC[C@@]6(C)O)C1)O5)O4)C[C@@H](C)[C@@H](O)[C@H]2O3
InChI	InChI=1S/C41H63N3O9/c1-25-8-6-10-33(46)38(20-26(2)28(4)23-43-44-42)15-11-29(24-45)19-32(38)35-36-34(47)27(3)21-40(51-35,52-36)22-31-9-7-13-39(49-31)16-17-41(53-39)37(5,48)14-12-30(18-25)50-41/h19,26-28,30-32,34-36,45,47-48H,1,6-18,20-24H2,2-5H3/t26-,27+,28-,30-,31+,32+,34+,35-,36+,37+,38+,39+,40+,41+/m0/s1
InChIKey	ZNSHHEYCYGHWKO-OIUSPDONSA-N
XLogP	6.95
TPSA	172.67 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.97
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one?

The IUPAC name of (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one (CID 53483843) is (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one.

What is the SMILES notation for (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one?

The canonical SMILES for (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one is C=C1CCCC(=O)[C@@]2(C[C@H](C)[C@@H](C)CN=[N+]=[N-])CCC(CO)=C[C@@H]2[C@@H]2O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(O[C@@H](CC[C@@]6(C)O)C1)O5)O4)C[C@@H](C)[C@@H](O)[C@H]2O3.

What is the InChIKey of (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one?

The InChIKey is ZNSHHEYCYGHWKO-OIUSPDONSA-N. The full InChI is InChI=1S/C41H63N3O9/c1-25-8-6-10-33(46)38(20-26(2)28(4)23-43-44-42)15-11-29(24-45)19-32(38)35-36-34(47)27(3)21-40(51-35,52-36)22-31-9-7-13-39(49-31)16-17-41(53-39)37(5,48)14-12-30(18-25)50-41/h19,26-28,30-32,34-36,45,47-48H,1,6-18,20-24H2,2-5H3/t26-,27+,28-,30-,31+,32+,34+,35-,36+,37+,38+,39+,40+,41+/m0/s1.

What are the key properties of (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one?

Where does this data come from?

All data for (1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one is sourced from PubChem (CID 53483843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).