(5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C41H42Br2O7S — CID 121199293

About (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

(5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 121199293) has the molecular formula C41H42Br2O7S and a molecular weight of 838.65 g/mol. Its IUPAC name is (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

• Compound Name: (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
• PubChem CID: 121199293
• Molecular Formula: C41H42Br2O7S
• Molecular Weight: 838.65 g/mol
• Exact Mass: 836.10
• IUPAC Name: (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
• SMILES: CC(C)Oc1c2cccc1Cc1cccc(c1OS(=O)(=O)C[C@@]13CCC(CC1=O)C3(C)C)Cc1cc(Br)cc(c1O)Cc1cc(Br)cc(c1O)C2
• InChI: InChI=1S/C41H42Br2O7S/c1-23(2)49-38-24-7-5-8-25(38)14-28-17-33(42)19-30(36(28)45)16-31-20-34(43)18-29(37(31)46)15-27-10-6-9-26(13-24)39(27)50-51(47,48)22-41-12-11-32(21-35(41)44)40(41,3)4/h5-10,17-20,23,32,45-46H,11-16,21-22H2,1-4H3/t32?,41-/m0/s1
• InChIKey: CGVNWMGOGUENEO-BSMQZWCJSA-N
• XLogP: 9.19
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.65
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

The IUPAC name of (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 121199293) is (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

What is the SMILES notation for (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

The canonical SMILES for (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC(C)Oc1c2cccc1Cc1cccc(c1OS(=O)(=O)C[C@@]13CCC(CC1=O)C3(C)C)Cc1cc(Br)cc(c1O)Cc1cc(Br)cc(c1O)C2.

What is the InChIKey of (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

The InChIKey is CGVNWMGOGUENEO-BSMQZWCJSA-N. The full InChI is InChI=1S/C41H42Br2O7S/c1-23(2)49-38-24-7-5-8-25(38)14-28-17-33(42)19-30(36(28)45)16-31-20-34(43)18-29(37(31)46)15-27-10-6-9-26(13-24)39(27)50-51(47,48)22-41-12-11-32(21-35(41)44)40(41,3)4/h5-10,17-20,23,32,45-46H,11-16,21-22H2,1-4H3/t32?,41-/m0/s1.

What are the key properties of (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?

(5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 838.65 g/mol, XLogP of 9.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5,11-dibromo-27,28-dihydroxy-26-propan-2-yloxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 121199293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).