(2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde

C34H43NO6S — CID 170738526

About (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde

(2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde (PubChem CID 170738526) has the molecular formula C34H43NO6S and a molecular weight of 593.79 g/mol. Its IUPAC name is (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde.

Molecular Properties

• Compound Name: (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde
• PubChem CID: 170738526
• Molecular Formula: C34H43NO6S
• Molecular Weight: 593.79 g/mol
• Exact Mass: 593.28
• IUPAC Name: (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde
• SMILES: C/C=C\C1(C)/C(=C\C=O)CCC2C1C(O)CC1(C)C2CCC1(OC(O)c1cc(Cc2cccc(N)c2)cs1)C(=O)CO
• InChI: InChI=1S/C34H43NO6S/c1-4-12-32(2)23(11-14-36)8-9-25-26-10-13-34(29(39)19-37,33(26,3)18-27(38)30(25)32)41-31(40)28-17-22(20-42-28)15-21-6-5-7-24(35)16-21/h4-7,11-12,14,16-17,20,25-27,30-31,37-38,40H,8-10,13,15,18-19,35H2,1-3H3/b12-4-,23-11-
• InChIKey: KNSZYFBRFBWAQT-WXVCVMCBSA-N
• XLogP: 5.14
• TPSA: 130.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

The IUPAC name of (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde (CID 170738526) is (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde.

What is the SMILES notation for (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

The canonical SMILES for (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde is C/C=C\C1(C)/C(=C\C=O)CCC2C1C(O)CC1(C)C2CCC1(OC(O)c1cc(Cc2cccc(N)c2)cs1)C(=O)CO.

What is the InChIKey of (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

The InChIKey is KNSZYFBRFBWAQT-WXVCVMCBSA-N. The full InChI is InChI=1S/C34H43NO6S/c1-4-12-32(2)23(11-14-36)8-9-25-26-10-13-34(29(39)19-37,33(26,3)18-27(38)30(25)32)41-31(40)28-17-22(20-42-28)15-21-6-5-7-24(35)16-21/h4-7,11-12,14,16-17,20,25-27,30-31,37-38,40H,8-10,13,15,18-19,35H2,1-3H3/b12-4-,23-11-.

What are the key properties of (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde?

(2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde has a molecular weight of 593.79 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-[[4-[(3-aminophenyl)methyl]thiophen-2-yl]-hydroxymethoxy]-5-hydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-ylidene]acetaldehyde is sourced from PubChem (CID 170738526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).