(1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform

C36H42Cl3NO5 — CID 139189393

About (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform

(1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform (PubChem CID 139189393) has the molecular formula C36H42Cl3NO5 and a molecular weight of 675.09 g/mol. Its IUPAC name is (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform.

Molecular Properties

• Compound Name: (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform
• PubChem CID: 139189393
• Molecular Formula: C36H42Cl3NO5
• Molecular Weight: 675.09 g/mol
• Exact Mass: 673.21
• IUPAC Name: (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform
• SMILES: C=C[C@@H]1C=C(C)[C@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@]45NC(=O)[C@H](C(=O)[C@@H]13)[C@H]4C(C(C)=O)=CO5)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C.ClC(Cl)Cl
• InChI: InChI=1S/C35H41NO5.CHCl3/c1-7-22-13-19(4)28-26-25(22)31(38)27-30-24(20(5)37)16-40-35(30,36-33(27)39)15-21-8-10-23(11-9-21)41-32(26)29-18(3)12-17(2)14-34(28,29)6;2-1(3)4/h7-11,13,16-18,22,25-30,32H,1,12,14-15H2,2-6H3,(H,36,39);1H/t17-,18+,22-,25+,26-,27+,28+,29+,30-,32+,34+,35-;/m1./s1
• InChIKey: ZHIKJKXIIYUZOH-QAHHRAOLSA-N
• XLogP: 7.42
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.09
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform?

The IUPAC name of (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform (CID 139189393) is (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform.

What is the SMILES notation for (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform?

The canonical SMILES for (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform is C=C[C@@H]1C=C(C)[C@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@]45NC(=O)[C@H](C(=O)[C@@H]13)[C@H]4C(C(C)=O)=CO5)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C.ClC(Cl)Cl.

What is the InChIKey of (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform?

The InChIKey is ZHIKJKXIIYUZOH-QAHHRAOLSA-N. The full InChI is InChI=1S/C35H41NO5.CHCl3/c1-7-22-13-19(4)28-26-25(22)31(38)27-30-24(20(5)37)16-40-35(30,36-33(27)39)15-21-8-10-23(11-9-21)41-32(26)29-18(3)12-17(2)14-34(28,29)6;2-1(3)4/h7-11,13,16-18,22,25-30,32H,1,12,14-15H2,2-6H3,(H,36,39);1H/t17-,18+,22-,25+,26-,27+,28+,29+,30-,32+,34+,35-;/m1./s1.

What are the key properties of (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform?

(1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform has a molecular weight of 675.09 g/mol, XLogP of 7.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.23,6.18,15.01,22.09,14.019,28]triaconta-3,5,16,23,29-pentaene-20,27-dione;chloroform is sourced from PubChem (CID 139189393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).