(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

C37H51NO6 — CID 156875052

About (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 156875052) has the molecular formula C37H51NO6 and a molecular weight of 605.82 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

• Compound Name: (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
• PubChem CID: 156875052
• Molecular Formula: C37H51NO6
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.37
• IUPAC Name: (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
• SMILES: CC1(C)CC[C@]2(CO[C@H]3CO[C@H]4[C@@H]3OC[C@H]4O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C37H51NO6/c1-32(2)10-12-37(20-44-25-19-43-29-24(40)18-42-30(25)29)13-11-36(7)28(22(37)16-32)23(39)14-27-34(5)15-21(17-38)31(41)33(3,4)26(34)8-9-35(27,36)6/h14-15,22,24-26,28-30,40H,8-13,16,18-20H2,1-7H3/t22-,24+,25-,26-,28-,29+,30+,34-,35+,36+,37+/m0/s1
• InChIKey: KJZXTBAQXYFGGP-CLBPWCTASA-N
• XLogP: 5.75
• TPSA: 105.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?

The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 156875052) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?

The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is CC1(C)CC[C@]2(CO[C@H]3CO[C@H]4[C@@H]3OC[C@H]4O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?

The InChIKey is KJZXTBAQXYFGGP-CLBPWCTASA-N. The full InChI is InChI=1S/C37H51NO6/c1-32(2)10-12-37(20-44-25-19-43-29-24(40)18-42-30(25)29)13-11-36(7)28(22(37)16-32)23(39)14-27-34(5)15-21(17-38)31(41)33(3,4)26(34)8-9-35(27,36)6/h14-15,22,24-26,28-30,40H,8-13,16,18-20H2,1-7H3/t22-,24+,25-,26-,28-,29+,30+,34-,35+,36+,37+/m0/s1.

What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 605.82 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxymethyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 156875052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).