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

C31H59N3O2 — CID 70867879

IUPAC4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine
SMILESCNCCCC(C)C1CCC2C3CCC4C[C@H](OCCCN)CCC4(C)C3C[C@H](OCCCN)C12C
InChIInChI=1S/C31H59N3O2/c1-22(8-5-17-34-4)26-11-12-27-25-10-9-23-20-24(35-18-6-15-32)13-14-30(23,2)28(25)21-29(31(26,27)3)36-19-7-16-33/h22-29,34H,5-21,32-33H2,1-4H3/t22?,23?,24-,25?,26?,27?,28?,29+,30?,31?/m1/s1
InChIKeySFUBLFKTCPRHAH-NEVFUJHOSA-N
MW505.83 g/mol
LogP5.36
Rot. Bonds13

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

4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine (PubChem CID 70867879) has the molecular formula C31H59N3O2 and a molecular weight of 505.83 g/mol. Its IUPAC name is 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine.

Molecular Properties

Compound Name4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine
PubChem CID70867879
Molecular FormulaC31H59N3O2
Molecular Weight505.83 g/mol
Exact Mass505.46
IUPAC Name4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine
SMILESCNCCCC(C)C1CCC2C3CCC4C[C@H](OCCCN)CCC4(C)C3C[C@H](OCCCN)C12C
InChIInChI=1S/C31H59N3O2/c1-22(8-5-17-34-4)26-11-12-27-25-10-9-23-20-24(35-18-6-15-32)13-14-30(23,2)28(25)21-29(31(26,27)3)36-19-7-16-33/h22-29,34H,5-21,32-33H2,1-4H3/t22?,23?,24-,25?,26?,27?,28?,29+,30?,31?/m1/s1
InChIKeySFUBLFKTCPRHAH-NEVFUJHOSA-N
XLogP5.36
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.83
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine with MolForge

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Related Compounds

N-[(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 90448217
N-[4-[(3R,12S,13R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 71172732
N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]propane-1,3-diamine
CID 122643915
N'-[3-[[(4R)-4-[(3R,7R,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]propyl]propane-1,3-diamine
CID 130420349
N'-[3-[[(4R)-4-[(3R,7R,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]propyl]propane-1,3-diamine
CID 71172088
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(aminomethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentan-1-amine
CID 118332495
3-[4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]propan-1-amine
CID 166858349
N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]undecan-1-amine
CID 121460317
N-[4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 162040280
N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 129254458
(4R)-N-pentyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
CID 122643918
N-[(4R)-4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]tridecan-1-amine
CID 126706893

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine?
The IUPAC name of 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine (CID 70867879) is 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine.
What is the SMILES notation for 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine?
The canonical SMILES for 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine is CNCCCC(C)C1CCC2C3CCC4C[C@H](OCCCN)CCC4(C)C3C[C@H](OCCCN)C12C.
What is the InChIKey of 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine?
The InChIKey is SFUBLFKTCPRHAH-NEVFUJHOSA-N. The full InChI is InChI=1S/C31H59N3O2/c1-22(8-5-17-34-4)26-11-12-27-25-10-9-23-20-24(35-18-6-15-32)13-14-30(23,2)28(25)21-29(31(26,27)3)36-19-7-16-33/h22-29,34H,5-21,32-33H2,1-4H3/t22?,23?,24-,25?,26?,27?,28?,29+,30?,31?/m1/s1.
What are the key properties of 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine?
4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine has a molecular weight of 505.83 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,12S)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentan-1-amine is sourced from PubChem (CID 70867879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).