1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine

C27H47NO — CID 155445596

About 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine

1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine (PubChem CID 155445596) has the molecular formula C27H47NO and a molecular weight of 401.68 g/mol. Its IUPAC name is 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine.

Molecular Properties

• Compound Name: 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine
• PubChem CID: 155445596
• Molecular Formula: C27H47NO
• Molecular Weight: 401.68 g/mol
• Exact Mass: 401.37
• IUPAC Name: 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine
• SMILES: C=CCC12CC[C@@H]3C(CC[C@@]4(C)C3CCC[C@@H]4C(C)N)C1CC[C@H](COCC)C2
• InChI: InChI=1S/C27H47NO/c1-5-14-27-16-13-21-22(25(27)11-10-20(17-27)18-29-6-2)12-15-26(4)23(19(3)28)8-7-9-24(21)26/h5,19-25H,1,6-18,28H2,2-4H3/t19?,20-,21+,22?,23+,24?,25?,26+,27?/m0/s1
• InChIKey: MAXKHESWPBJZCO-HMSKURDVSA-N
• XLogP: 6.59
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.68
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine?

The IUPAC name of 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine (CID 155445596) is 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine.

What is the SMILES notation for 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine?

The canonical SMILES for 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine is C=CCC12CC[C@@H]3C(CC[C@@]4(C)C3CCC[C@@H]4C(C)N)C1CC[C@H](COCC)C2.

What is the InChIKey of 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine?

The InChIKey is MAXKHESWPBJZCO-HMSKURDVSA-N. The full InChI is InChI=1S/C27H47NO/c1-5-14-27-16-13-21-22(25(27)11-10-20(17-27)18-29-6-2)12-15-26(4)23(19(3)28)8-7-9-24(21)26/h5,19-25H,1,6-18,28H2,2-4H3/t19?,20-,21+,22?,23+,24?,25?,26+,27?/m0/s1.

What are the key properties of 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine?

1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine has a molecular weight of 401.68 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4bR,8S,12aS)-8-(ethoxymethyl)-12a-methyl-6a-prop-2-enyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]ethanamine is sourced from PubChem (CID 155445596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).