(3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione

C40H52O8 — CID 90670424

About (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione

(3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione (PubChem CID 90670424) has the molecular formula C40H52O8 and a molecular weight of 660.85 g/mol. Its IUPAC name is (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione.

Molecular Properties

• Compound Name: (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
• PubChem CID: 90670424
• Molecular Formula: C40H52O8
• Molecular Weight: 660.85 g/mol
• Exact Mass: 660.37
• IUPAC Name: (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione
• SMILES: CC(C)C1=C(O)C(=O)C2=CC3=C(CCC4=C5CC6=C(O)C(=O)[C@H](C(C)C)[C@@]6(C)CC[C@]5(C)C[C@@H](O)C4=O)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C
• InChI: InChI=1S/C40H52O8/c1-19(2)29-35(47)33(45)25-15-23-21(31(43)27(41)17-37(23,5)11-13-39(25,29)7)9-10-22-24-16-26-34(46)36(48)30(20(3)4)40(26,8)14-12-38(24,6)18-28(42)32(22)44/h15,19-20,27-28,30,41-42,46-47H,9-14,16-18H2,1-8H3/t27-,28-,30+,37-,38-,39+,40+/m1/s1
• InChIKey: VOGUQGKZIRVTPC-DXUFHKGRSA-N
• XLogP: 6.67
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.85
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?

The IUPAC name of (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione (CID 90670424) is (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione.

What is the SMILES notation for (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?

The canonical SMILES for (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione is CC(C)C1=C(O)C(=O)C2=CC3=C(CCC4=C5CC6=C(O)C(=O)[C@H](C(C)C)[C@@]6(C)CC[C@]5(C)C[C@@H](O)C4=O)C(=O)[C@H](O)C[C@@]3(C)CC[C@@]21C.

What is the InChIKey of (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?

The InChIKey is VOGUQGKZIRVTPC-DXUFHKGRSA-N. The full InChI is InChI=1S/C40H52O8/c1-19(2)29-35(47)33(45)25-15-23-21(31(43)27(41)17-37(23,5)11-13-39(25,29)7)9-10-22-24-16-26-34(46)36(48)30(20(3)4)40(26,8)14-12-38(24,6)18-28(42)32(22)44/h15,19-20,27-28,30,41-42,46-47H,9-14,16-18H2,1-8H3/t27-,28-,30+,37-,38-,39+,40+/m1/s1.

What are the key properties of (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione?

(3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione has a molecular weight of 660.85 g/mol, XLogP of 6.67, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,7R)-9-[2-[(3R,3aR,5aR,7R)-1,7-dihydroxy-3a,5a-dimethyl-2,8-dioxo-3-propan-2-yl-3,4,5,6,7,10-hexahydrobenzo[f]azulen-9-yl]ethyl]-2,7-dihydroxy-3a,5a-dimethyl-3-propan-2-yl-4,5,6,7-tetrahydrobenzo[g]azulene-1,8-dione is sourced from PubChem (CID 90670424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).