6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone

C35H41NO10 — CID 163049386

About 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone

6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone (PubChem CID 163049386) has the molecular formula C35H41NO10 and a molecular weight of 635.71 g/mol. Its IUPAC name is 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone.

Molecular Properties

• Compound Name: 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone
• PubChem CID: 163049386
• Molecular Formula: C35H41NO10
• Molecular Weight: 635.71 g/mol
• Exact Mass: 635.27
• IUPAC Name: 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone
• SMILES: CC1=CC=CC(C)C(O)C(C)C(O)C(C)C2OC(=O)C(C=C(C)C(=O)c3c(O)c(C)cc4c3C(=O)C=C(NC1=O)C4=O)C(O)C2C
• InChI: InChI=1S/C35H41NO10/c1-14-9-8-10-15(2)34(44)36-23-13-24(37)25-21(32(23)43)11-16(3)28(39)26(25)29(40)17(4)12-22-31(42)20(7)33(46-35(22)45)19(6)30(41)18(5)27(14)38/h8-14,18-20,22,27,30-31,33,38-39,41-42H,1-7H3,(H,36,44)
• InChIKey: MSDCIMCRNJKKES-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 187.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.71
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone?

The IUPAC name of 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone (CID 163049386) is 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone.

What is the SMILES notation for 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone?

The canonical SMILES for 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone is CC1=CC=CC(C)C(O)C(C)C(O)C(C)C2OC(=O)C(C=C(C)C(=O)c3c(O)c(C)cc4c3C(=O)C=C(NC1=O)C4=O)C(O)C2C.

What is the InChIKey of 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone?

The InChIKey is MSDCIMCRNJKKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO10/c1-14-9-8-10-15(2)34(44)36-23-13-24(37)25-21(32(23)43)11-16(3)28(39)26(25)29(40)17(4)12-22-31(42)20(7)33(46-35(22)45)19(6)30(41)18(5)27(14)38/h8-14,18-20,22,27,30-31,33,38-39,41-42H,1-7H3,(H,36,44).

What are the key properties of 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone?

6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone has a molecular weight of 635.71 g/mol, XLogP of 2.89, 0 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,21,23,28-tetrahydroxy-3,7,16,20,22,24,29-heptamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5,7,9,12,16,18-heptaene-4,11,15,27,30-pentone is sourced from PubChem (CID 163049386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).