1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea

C36H53N3O5 — CID 122509512

IUPAC1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea
SMILESCOCCNC(=O)N(C)C[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C36H53N3O5/c1-30(2)24-10-11-34(6)25(33(24,5)19-23(21-37)28(30)41)18-27(40)36(43)26-20-31(3,22-39(8)29(42)38-16-17-44-9)12-13-32(26,4)14-15-35(34,36)7/h18-19,24,26,43H,10-17,20,22H2,1-9H3,(H,38,42)/t24-,26+,31-,32+,33-,34+,35-,36+/m0/s1
InChIKeyVWKKMMLPYUCIMC-AACFDQQTSA-N
MW607.84 g/mol
LogP5.61
Rot. Bonds5

About 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea

1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea (PubChem CID 122509512) has the molecular formula C36H53N3O5 and a molecular weight of 607.84 g/mol. Its IUPAC name is 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea
PubChem CID122509512
Molecular FormulaC36H53N3O5
Molecular Weight607.84 g/mol
Exact Mass607.40
IUPAC Name1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea
SMILESCOCCNC(=O)N(C)C[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1
InChIInChI=1S/C36H53N3O5/c1-30(2)24-10-11-34(6)25(33(24,5)19-23(21-37)28(30)41)18-27(40)36(43)26-20-31(3,22-39(8)29(42)38-16-17-44-9)12-13-32(26,4)14-15-35(34,36)7/h18-19,24,26,43H,10-17,20,22H2,1-9H3,(H,38,42)/t24-,26+,31-,32+,33-,34+,35-,36+/m0/s1
InChIKeyVWKKMMLPYUCIMC-AACFDQQTSA-N
XLogP5.61
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.84
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea?
The IUPAC name of 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea (CID 122509512) is 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea.
What is the SMILES notation for 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea?
The canonical SMILES for 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea is COCCNC(=O)N(C)C[C@@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)C(=O)C(C#N)=C[C@]5(C)C4=CC(=O)[C@]3(O)[C@@H]2C1.
What is the InChIKey of 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea?
The InChIKey is VWKKMMLPYUCIMC-AACFDQQTSA-N. The full InChI is InChI=1S/C36H53N3O5/c1-30(2)24-10-11-34(6)25(33(24,5)19-23(21-37)28(30)41)18-27(40)36(43)26-20-31(3,22-39(8)29(42)38-16-17-44-9)12-13-32(26,4)14-15-35(34,36)7/h18-19,24,26,43H,10-17,20,22H2,1-9H3,(H,38,42)/t24-,26+,31-,32+,33-,34+,35-,36+/m0/s1.
What are the key properties of 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea?
1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea has a molecular weight of 607.84 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4aR,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]methyl]-3-(2-methoxyethyl)-1-methylurea is sourced from PubChem (CID 122509512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).