4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine

C33H52N2O — CID 134243552

About 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine

4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine (PubChem CID 134243552) has the molecular formula C33H52N2O and a molecular weight of 492.79 g/mol. Its IUPAC name is 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
• PubChem CID: 134243552
• Molecular Formula: C33H52N2O
• Molecular Weight: 492.79 g/mol
• Exact Mass: 492.41
• IUPAC Name: 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
• SMILES: CC(C)=CCCC(C)[C@@H]1CCC2C3CCC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC21C
• InChI: InChI=1S/C33H52N2O/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(36-31-14-10-24(34)20-30(31)35)15-17-32(23,4)29(26)16-18-33(27,28)5/h7,10,14,20,22-23,25-29H,6,8-9,11-13,15-19,34-35H2,1-5H3/t22?,23?,25?,26?,27-,28?,29?,32?,33?/m0/s1
• InChIKey: LRZYNMOMAYJERG-VXNXRXMUSA-N
• XLogP: 8.64
• TPSA: 61.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.79
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine?

The IUPAC name of 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine (CID 134243552) is 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine.

What is the SMILES notation for 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine?

The canonical SMILES for 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine is CC(C)=CCCC(C)[C@@H]1CCC2C3CCC4CC(Oc5ccc(N)cc5N)CCC4(C)C3CCC21C.

What is the InChIKey of 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine?

The InChIKey is LRZYNMOMAYJERG-VXNXRXMUSA-N. The full InChI is InChI=1S/C33H52N2O/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-25(36-31-14-10-24(34)20-30(31)35)15-17-32(23,4)29(26)16-18-33(27,28)5/h7,10,14,20,22-23,25-29H,6,8-9,11-13,15-19,34-35H2,1-5H3/t22?,23?,25?,26?,27-,28?,29?,32?,33?/m0/s1.

What are the key properties of 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine?

4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine has a molecular weight of 492.79 g/mol, XLogP of 8.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine is sourced from PubChem (CID 134243552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).