(1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone

C35H43NO11 — CID 24892778

About (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone

(1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone (PubChem CID 24892778) has the molecular formula C35H43NO11 and a molecular weight of 653.72 g/mol. Its IUPAC name is (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone.

Molecular Properties

• Compound Name: (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone
• PubChem CID: 24892778
• Molecular Formula: C35H43NO11
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.28
• IUPAC Name: (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2OC(O)[C@@H](/C=C(\C)C(=O)c3c(O)c(C)c(O)c4c3C(=O)C=C(NC1=O)C4=O)[C@H](O)[C@H]2C
• InChI: InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1
• InChIKey: NCODPHFFVLKXKM-UIYPQIFSSA-N
• XLogP: 2.39
• TPSA: 210.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone?

The IUPAC name of (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone (CID 24892778) is (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone.

What is the SMILES notation for (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone?

The canonical SMILES for (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2OC(O)[C@@H](/C=C(\C)C(=O)c3c(O)c(C)c(O)c4c3C(=O)C=C(NC1=O)C4=O)[C@H](O)[C@H]2C.

What is the InChIKey of (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone?

The InChIKey is NCODPHFFVLKXKM-UIYPQIFSSA-N. The full InChI is InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1.

What are the key properties of (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone?

(1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone has a molecular weight of 653.72 g/mol, XLogP of 2.39, 0 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25S,28R,29R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone is sourced from PubChem (CID 24892778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).