(1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione

C34H41NO5 — CID 155529843

About (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione

(1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione (PubChem CID 155529843) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione.

Molecular Properties

• Compound Name: (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione
• PubChem CID: 155529843
• Molecular Formula: C34H41NO5
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.30
• IUPAC Name: (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione
• SMILES: CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@]5(O)NC(=O)[C@]6(O[C@H]65)C(=O)[C@@H]2[C@@H]43)[C@H]1C
• InChI: InChI=1S/C34H41NO5/c1-15-11-16(2)23-22(12-15)24-19(5)26-18(4)17(3)13-32(26,6)27-25(24)28(23)39-21-9-7-20(8-10-21)14-33(38)30-34(40-30,29(27)36)31(37)35-33/h7-10,13,15-16,18,22-25,27-28,30,38H,11-12,14H2,1-6H3,(H,35,37)/t15-,16+,18+,22-,23-,24+,25+,27+,28-,30+,32+,33-,34+/m1/s1
• InChIKey: NQFJAFJMOUIAAX-RJZVCYLWSA-N
• XLogP: 4.61
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione?

The IUPAC name of (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione (CID 155529843) is (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione.

What is the SMILES notation for (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione?

The canonical SMILES for (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione is CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@]5(O)NC(=O)[C@]6(O[C@H]65)C(=O)[C@@H]2[C@@H]43)[C@H]1C.

What is the InChIKey of (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione?

The InChIKey is NQFJAFJMOUIAAX-RJZVCYLWSA-N. The full InChI is InChI=1S/C34H41NO5/c1-15-11-16(2)23-22(12-15)24-19(5)26-18(4)17(3)13-32(26,6)27-25(24)28(23)39-21-9-7-20(8-10-21)14-33(38)30-34(40-30,29(27)36)31(37)35-33/h7-10,13,15-16,18,22-25,27-28,30,38H,11-12,14H2,1-6H3,(H,35,37)/t15-,16+,18+,22-,23-,24+,25+,27+,28-,30+,32+,33-,34+/m1/s1.

What are the key properties of (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione?

(1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione has a molecular weight of 543.70 g/mol, XLogP of 4.61, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4R,7S,10S,11S,13R,15S,16R,17R,24R,25R,31S)-24-hydroxy-4,6,7,9,13,15-hexamethyl-18,26-dioxa-28-azaoctacyclo[22.2.2.219,22.13,10.01,25.04,8.011,16.017,31]hentriaconta-5,8,19(30),20,22(29)-pentaene-2,27-dione is sourced from PubChem (CID 155529843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).