(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

C40H58N4O4 — CID 71066052

About (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid

(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (PubChem CID 71066052) has the molecular formula C40H58N4O4 and a molecular weight of 658.93 g/mol. Its IUPAC name is (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
• PubChem CID: 71066052
• Molecular Formula: C40H58N4O4
• Molecular Weight: 658.93 g/mol
• Exact Mass: 658.45
• IUPAC Name: (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid
• SMILES: CC1(C)C[C@@H]2C3=C(c4ccoc4CN4CCOCC4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1
• InChI: InChI=1S/C40H58N4O4/c1-36(2)19-26-23(27(20-36)35(45)46)8-11-40(7)32(26)25(24-10-15-48-29(24)22-44-13-16-47-17-14-44)18-31-38(5)21-28-33(42-43-34(28)41)37(3,4)30(38)9-12-39(31,40)6/h10,15,23,26-27,30-31H,8-9,11-14,16-22H2,1-7H3,(H,45,46)(H3,41,42,43)/t23-,26-,27+,30-,31?,38-,39+,40+/m0/s1
• InChIKey: RQIGGSFZSUQXNC-WSJOWKOMSA-N
• XLogP: 7.70
• TPSA: 117.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.93
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

The IUPAC name of (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid (CID 71066052) is (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid.

What is the SMILES notation for (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

The canonical SMILES for (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is CC1(C)C[C@@H]2C3=C(c4ccoc4CN4CCOCC4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]2[C@H](C(=O)O)C1.

What is the InChIKey of (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

The InChIKey is RQIGGSFZSUQXNC-WSJOWKOMSA-N. The full InChI is InChI=1S/C40H58N4O4/c1-36(2)19-26-23(27(20-36)35(45)46)8-11-40(7)32(26)25(24-10-15-48-29(24)22-44-13-16-47-17-14-44)18-31-38(5)21-28-33(42-43-34(28)41)37(3,4)30(38)9-12-39(31,40)6/h10,15,23,26-27,30-31H,8-9,11-14,16-22H2,1-7H3,(H,45,46)(H3,41,42,43)/t23-,26-,27+,30-,31?,38-,39+,40+/m0/s1.

What are the key properties of (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid?

(1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid has a molecular weight of 658.93 g/mol, XLogP of 7.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,10S,15R,23R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(morpholin-4-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxylic acid is sourced from PubChem (CID 71066052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).