(9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

C35H45NO11 — CID 163033208

About (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

(9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone (PubChem CID 163033208) has the molecular formula C35H45NO11 and a molecular weight of 655.74 g/mol. Its IUPAC name is (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone.

Molecular Properties

• Compound Name: (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
• PubChem CID: 163033208
• Molecular Formula: C35H45NO11
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.30
• IUPAC Name: (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
• SMILES: CC1=CC=C[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](CO)C=C(CO)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O
• InChI: InChI=1S/C35H45NO11/c1-15-8-7-9-16(2)35(47)36-24-12-25(39)26-23(34(24)46)10-17(3)29(41)27(26)33(45)22(14-38)11-21(13-37)32(44)20(6)31(43)19(5)30(42)18(4)28(15)40/h7-12,15,18-21,28,30-32,37-38,40-44H,13-14H2,1-6H3,(H,36,47)/t15-,18+,19-,20+,21+,28+,30+,31+,32+/m0/s1
• InChIKey: BOSRLPCDDKIZAI-VVXPYEFUSA-N
• XLogP: 1.29
• TPSA: 221.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	8
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 (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone?

The IUPAC name of (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone (CID 163033208) is (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone.

What is the SMILES notation for (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone?

The canonical SMILES for (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone is CC1=CC=C[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](CO)C=C(CO)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O.

What is the InChIKey of (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone?

The InChIKey is BOSRLPCDDKIZAI-VVXPYEFUSA-N. The full InChI is InChI=1S/C35H45NO11/c1-15-8-7-9-16(2)35(47)36-24-12-25(39)26-23(34(24)46)10-17(3)29(41)27(26)33(45)22(14-38)11-21(13-37)32(44)20(6)31(43)19(5)30(42)18(4)28(15)40/h7-12,15,18-21,28,30-32,37-38,40-44H,13-14H2,1-6H3,(H,36,47)/t15-,18+,19-,20+,21+,28+,30+,31+,32+/m0/s1.

What are the key properties of (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone?

(9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone has a molecular weight of 655.74 g/mol, XLogP of 1.29, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,11S,12S,13S,14R,15R,16R,17S)-4,10,12,14,16-pentahydroxy-7,9-bis(hydroxymethyl)-3,11,13,15,17,21-hexamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone is sourced from PubChem (CID 163033208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).