N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine

C45H63NO2 — CID 140936657

About N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine

N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine (PubChem CID 140936657) has the molecular formula C45H63NO2 and a molecular weight of 650.00 g/mol. Its IUPAC name is N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine.

Molecular Properties

• Compound Name: N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine
• PubChem CID: 140936657
• Molecular Formula: C45H63NO2
• Molecular Weight: 650.00 g/mol
• Exact Mass: 649.49
• IUPAC Name: N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine
• SMILES: C=c1ccc2cccc3ccc(NCCOCCO[C@@H]4CC[C@]5(C)C(=CC[C@@H]6[C@H]7CC[C@@H]([C@@H](C)CCCC(C)C)[C@]7(C)CC[C@H]65)C4)c1c32
• InChI: InChI=1S/C45H63NO2/c1-30(2)9-7-10-31(3)38-18-19-39-37-17-16-35-29-36(21-23-44(35,5)40(37)22-24-45(38,39)6)48-28-27-47-26-25-46-41-20-15-34-12-8-11-33-14-13-32(4)42(41)43(33)34/h8,11-16,20,30-31,36-40,46H,4,7,9-10,17-19,21-29H2,1-3,5-6H3/t31-,36+,37+,38-,39+,40+,44+,45-/m0/s1
• InChIKey: PISWGICFCQZVAH-JPVAFVGQSA-N
• XLogP: 10.98
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.00
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine?

The IUPAC name of N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine (CID 140936657) is N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine.

What is the SMILES notation for N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine?

The canonical SMILES for N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine is C=c1ccc2cccc3ccc(NCCOCCO[C@@H]4CC[C@]5(C)C(=CC[C@@H]6[C@H]7CC[C@@H]([C@@H](C)CCCC(C)C)[C@]7(C)CC[C@H]65)C4)c1c32.

What is the InChIKey of N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine?

The InChIKey is PISWGICFCQZVAH-JPVAFVGQSA-N. The full InChI is InChI=1S/C45H63NO2/c1-30(2)9-7-10-31(3)38-18-19-39-37-17-16-35-29-36(21-23-44(35,5)40(37)22-24-45(38,39)6)48-28-27-47-26-25-46-41-20-15-34-12-8-11-33-14-13-32(4)42(41)43(33)34/h8,11-16,20,30-31,36-40,46H,4,7,9-10,17-19,21-29H2,1-3,5-6H3/t31-,36+,37+,38-,39+,40+,44+,45-/m0/s1.

What are the key properties of N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine?

N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine has a molecular weight of 650.00 g/mol, XLogP of 10.98, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl]-9-methylidenephenalen-1-amine is sourced from PubChem (CID 140936657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).