8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

C37H52N2O4 — CID 123619366

About 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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 123619366) has the molecular formula C37H52N2O4 and a molecular weight of 588.83 g/mol. Its IUPAC name is 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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: 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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: 123619366
• Molecular Formula: C37H52N2O4
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.39
• IUPAC Name: 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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)CCC2(CCC(=O)N3CCC(O)C3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C37H52N2O4/c1-32(2)13-15-37(12-9-29(42)39-17-10-24(40)22-39)16-14-36(7)30(25(37)20-32)26(41)18-28-34(5)19-23(21-38)31(43)33(3,4)27(34)8-11-35(28,36)6/h18-19,24-25,27,30,40H,8-17,20,22H2,1-7H3
• InChIKey: MFKUUIQVSBFPCO-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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 123619366) is 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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)CCC2(CCC(=O)N3CCC(O)C3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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 MFKUUIQVSBFPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O4/c1-32(2)13-15-37(12-9-29(42)39-17-10-24(40)22-39)16-14-36(7)30(25(37)20-32)26(41)18-28-34(5)19-23(21-38)31(43)33(3,4)27(34)8-11-35(28,36)6/h18-19,24-25,27,30,40H,8-17,20,22H2,1-7H3.

What are the key properties of 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?

8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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 588.83 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8a-[3-(3-hydroxypyrrolidin-1-yl)-3-oxopropyl]-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 123619366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).