(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

C33H41NO8S — CID 53239219

IUPAC(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCC1(C)C2CC[C@]1(S(=O)(=O)O)C(=O)C2.COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCC1C3
InChIInChI=1S/C24H27NO4.C9H14O4S/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h9-12,14H,5-8,13H2,1-4H3;6H,3-5H2,1-2H3,(H,11,12,13)/t;6?,9-/m.0/s1
InChIKeyXYDRAHWJEIZDGL-NWRCXQRFSA-N
MW611.76 g/mol
LogP5.57
Rot. Bonds5

About (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine

(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (PubChem CID 53239219) has the molecular formula C33H41NO8S and a molecular weight of 611.76 g/mol. Its IUPAC name is (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.

Molecular Properties

Compound Name(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
PubChem CID53239219
Molecular FormulaC33H41NO8S
Molecular Weight611.76 g/mol
Exact Mass611.26
IUPAC Name(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
SMILESCC1(C)C2CC[C@]1(S(=O)(=O)O)C(=O)C2.COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCC1C3
InChIInChI=1S/C24H27NO4.C9H14O4S/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h9-12,14H,5-8,13H2,1-4H3;6H,3-5H2,1-2H3,(H,11,12,13)/t;6?,9-/m.0/s1
InChIKeyXYDRAHWJEIZDGL-NWRCXQRFSA-N
XLogP5.57
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The IUPAC name of (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine (CID 53239219) is (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine.
What is the SMILES notation for (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The canonical SMILES for (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is CC1(C)C2CC[C@]1(S(=O)(=O)O)C(=O)C2.COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCC1C3.
What is the InChIKey of (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
The InChIKey is XYDRAHWJEIZDGL-NWRCXQRFSA-N. The full InChI is InChI=1S/C24H27NO4.C9H14O4S/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2;1-8(2)6-3-4-9(8,7(10)5-6)14(11,12)13/h9-12,14H,5-8,13H2,1-4H3;6H,3-5H2,1-2H3,(H,11,12,13)/t;6?,9-/m.0/s1.
What are the key properties of (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine?
(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine has a molecular weight of 611.76 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid;2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine is sourced from PubChem (CID 53239219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).