3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine

C41H77N3O4 — CID 59903512

About 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine

3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine (PubChem CID 59903512) has the molecular formula C41H77N3O4 and a molecular weight of 676.08 g/mol. Its IUPAC name is 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine.

Molecular Properties

• Compound Name: 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
• PubChem CID: 59903512
• Molecular Formula: C41H77N3O4
• Molecular Weight: 676.08 g/mol
• Exact Mass: 675.59
• IUPAC Name: 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
• SMILES: CCCCCCCCOC1CC[C@]1(C)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@@]21C
• InChI: InChI=1S/C41H77N3O4/c1-5-6-7-8-9-10-23-47-36-17-19-40(36,3)35-15-14-32-38-33(29-37(41(32,35)4)48-26-13-22-44)39(2)18-16-31(45-24-11-20-42)27-30(39)28-34(38)46-25-12-21-43/h30-38H,5-29,42-44H2,1-4H3/t30?,31-,32+,33+,34?,35-,36?,37+,38?,39+,40-,41+/m1/s1
• InChIKey: ICBVNNBVWXEVSK-RLVFGONFSA-N
• XLogP: 7.61
• TPSA: 114.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.08
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?

The IUPAC name of 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine (CID 59903512) is 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine.

What is the SMILES notation for 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?

The canonical SMILES for 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine is CCCCCCCCOC1CC[C@]1(C)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@@]21C.

What is the InChIKey of 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?

The InChIKey is ICBVNNBVWXEVSK-RLVFGONFSA-N. The full InChI is InChI=1S/C41H77N3O4/c1-5-6-7-8-9-10-23-47-36-17-19-40(36,3)35-15-14-32-38-33(29-37(41(32,35)4)48-26-13-22-44)39(2)18-16-31(45-24-11-20-42)27-30(39)28-34(38)46-25-12-21-43/h30-38H,5-29,42-44H2,1-4H3/t30?,31-,32+,33+,34?,35-,36?,37+,38?,39+,40-,41+/m1/s1.

What are the key properties of 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine?

3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine has a molecular weight of 676.08 g/mol, XLogP of 7.61, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,7R,9S,10S,12S,13S,14S,17R)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(1R)-1-methyl-2-octoxycyclobutyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine is sourced from PubChem (CID 59903512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).