3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C41H70N2O2 — CID 144809450

About 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 144809450) has the molecular formula C41H70N2O2 and a molecular weight of 623.02 g/mol. Its IUPAC name is 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 144809450
• Molecular Formula: C41H70N2O2
• Molecular Weight: 623.02 g/mol
• Exact Mass: 622.54
• IUPAC Name: 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)=CCCCC(C)C1CCC2C3CC=C4C(C)(C)C(O)CCC4(C)C3CCC12C.CCCCC.Nc1cc(N)cc(O)c1
• InChI: InChI=1S/C30H50O.C6H8N2O.C5H12/c1-20(2)10-8-9-11-21(3)23-13-14-24-22-12-15-26-28(4,5)27(31)17-19-30(26,7)25(22)16-18-29(23,24)6;7-4-1-5(8)3-6(9)2-4;1-3-5-4-2/h10,15,21-25,27,31H,8-9,11-14,16-19H2,1-7H3;1-3,9H,7-8H2;3-5H2,1-2H3
• InChIKey: NANGSGRDDFJSRJ-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 92.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.02
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 144809450) is 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)=CCCCC(C)C1CCC2C3CC=C4C(C)(C)C(O)CCC4(C)C3CCC12C.CCCCC.Nc1cc(N)cc(O)c1.

What is the InChIKey of 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is NANGSGRDDFJSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O.C6H8N2O.C5H12/c1-20(2)10-8-9-11-21(3)23-13-14-24-22-12-15-26-28(4,5)27(31)17-19-30(26,7)25(22)16-18-29(23,24)6;7-4-1-5(8)3-6(9)2-4;1-3-5-4-2/h10,15,21-25,27,31H,8-9,11-14,16-19H2,1-7H3;1-3,9H,7-8H2;3-5H2,1-2H3.

What are the key properties of 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 623.02 g/mol, XLogP of 11.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 144809450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).