lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile

C34H47LiN2O4 — CID 156798203

IUPAClithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile
SMILESCC1(C)CC[C@]2(CN3CC(O)C3)CC[C@]3(C)C(O)(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C-]2C1.[Li+]
InChIInChI=1S/C34H47N2O4.Li/c1-28(2)10-12-33(20-36-18-22(37)19-36)13-11-32(7)31(6)9-8-23-29(3,4)27(39)21(17-35)15-30(23,5)24(31)14-26(38)34(32,40)25(33)16-28;/h14-15,22-23,37,40H,8-13,16,18-20H2,1-7H3;/q-1;+1/t23?,30-,31+,32-,33+,34?;/m0./s1
InChIKeyGKUFSDZTHYRGLC-ZPWGQKEVSA-N
MW554.70 g/mol
LogP1.96
Rot. Bonds2

About lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile

lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile (PubChem CID 156798203) has the molecular formula C34H47LiN2O4 and a molecular weight of 554.70 g/mol. Its IUPAC name is lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile.

Molecular Properties

Compound Namelithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile
PubChem CID156798203
Molecular FormulaC34H47LiN2O4
Molecular Weight554.70 g/mol
Exact Mass554.37
IUPAC Namelithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile
SMILESCC1(C)CC[C@]2(CN3CC(O)C3)CC[C@]3(C)C(O)(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C-]2C1.[Li+]
InChIInChI=1S/C34H47N2O4.Li/c1-28(2)10-12-33(20-36-18-22(37)19-36)13-11-32(7)31(6)9-8-23-29(3,4)27(39)21(17-35)15-30(23,5)24(31)14-26(38)34(32,40)25(33)16-28;/h14-15,22-23,37,40H,8-13,16,18-20H2,1-7H3;/q-1;+1/t23?,30-,31+,32-,33+,34?;/m0./s1
InChIKeyGKUFSDZTHYRGLC-ZPWGQKEVSA-N
XLogP1.96
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile?
The IUPAC name of lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile (CID 156798203) is lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile.
What is the SMILES notation for lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile?
The canonical SMILES for lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile is CC1(C)CC[C@]2(CN3CC(O)C3)CC[C@]3(C)C(O)(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)C5CC[C@]43C)[C-]2C1.[Li+].
What is the InChIKey of lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile?
The InChIKey is GKUFSDZTHYRGLC-ZPWGQKEVSA-N. The full InChI is InChI=1S/C34H47N2O4.Li/c1-28(2)10-12-33(20-36-18-22(37)19-36)13-11-32(7)31(6)9-8-23-29(3,4)27(39)21(17-35)15-30(23,5)24(31)14-26(38)34(32,40)25(33)16-28;/h14-15,22-23,37,40H,8-13,16,18-20H2,1-7H3;/q-1;+1/t23?,30-,31+,32-,33+,34?;/m0./s1.
What are the key properties of lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile?
lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile has a molecular weight of 554.70 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (6aR,6bS,8aS,14bS)-6a-hydroxy-8a-[(3-hydroxyazetidin-1-yl)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,7,8,9,10,12-octahydropicen-12a-ide-2-carbonitrile is sourced from PubChem (CID 156798203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).