(3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide

C22H29NO6 — CID 169423967

About (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide

(3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide (PubChem CID 169423967) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide.

Molecular Properties

• Compound Name: (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
• PubChem CID: 169423967
• Molecular Formula: C22H29NO6
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.20
• IUPAC Name: (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
• SMILES: C[N@+]1(C(O)C2(O)CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[CH3-]
• InChI: InChI=1S/C21H25NO6.CH3/c1-22(18(25)19(26)6-7-19)9-8-20-15-11-2-3-12(23)16(15)28-17(20)13(24)4-5-21(20,27)14(22)10-11;/h2-3,14,17-18,25-27H,4-10H2,1H3;1H3/q;-1/p+1/t14-,17+,18?,20+,21-,22+;/m1./s1
• InChIKey: BAPAYQGEOVVAGU-AOJDICHTSA-O
• XLogP: 0.55
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide?

The IUPAC name of (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide (CID 169423967) is (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide.

What is the SMILES notation for (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide?

The canonical SMILES for (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide is C[N@+]1(C(O)C2(O)CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.[CH3-].

What is the InChIKey of (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide?

The InChIKey is BAPAYQGEOVVAGU-AOJDICHTSA-O. The full InChI is InChI=1S/C21H25NO6.CH3/c1-22(18(25)19(26)6-7-19)9-8-20-15-11-2-3-12(23)16(15)28-17(20)13(24)4-5-21(20,27)14(22)10-11;/h2-3,14,17-18,25-27H,4-10H2,1H3;1H3/q;-1/p+1/t14-,17+,18?,20+,21-,22+;/m1./s1.

What are the key properties of (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide?

(3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide has a molecular weight of 403.48 g/mol, XLogP of 0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide is sourced from PubChem (CID 169423967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).