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

C26H41N — CID 154480859

IUPAC4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine
SMILESCC(=CC=CN(C)C)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41N/c1-19(9-8-18-27(4)5)22-13-14-23-21-12-11-20-10-6-7-16-25(20,2)24(21)15-17-26(22,23)3/h8-9,13,18,20-21,23-24H,6-7,10-12,14-17H2,1-5H3/t20?,21-,23-,24-,25-,26+/m0/s1
InChIKeySKADABWKKBBJQS-COBDPRAWSA-N
MW367.62 g/mol
LogP6.98
Rot. Bonds3

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

4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine (PubChem CID 154480859) has the molecular formula C26H41N and a molecular weight of 367.62 g/mol. Its IUPAC name is 4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine
PubChem CID154480859
Molecular FormulaC26H41N
Molecular Weight367.62 g/mol
Exact Mass367.32
IUPAC Name4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine
SMILESCC(=CC=CN(C)C)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41N/c1-19(9-8-18-27(4)5)22-13-14-23-21-12-11-20-10-6-7-16-25(20,2)24(21)15-17-26(22,23)3/h8-9,13,18,20-21,23-24H,6-7,10-12,14-17H2,1-5H3/t20?,21-,23-,24-,25-,26+/m0/s1
InChIKeySKADABWKKBBJQS-COBDPRAWSA-N
XLogP6.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine?
The IUPAC name of 4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine (CID 154480859) is 4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine.
What is the SMILES notation for 4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine?
The canonical SMILES for 4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine is CC(=CC=CN(C)C)C1=CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine?
The InChIKey is SKADABWKKBBJQS-COBDPRAWSA-N. The full InChI is InChI=1S/C26H41N/c1-19(9-8-18-27(4)5)22-13-14-23-21-12-11-20-10-6-7-16-25(20,2)24(21)15-17-26(22,23)3/h8-9,13,18,20-21,23-24H,6-7,10-12,14-17H2,1-5H3/t20?,21-,23-,24-,25-,26+/m0/s1.
What are the key properties of 4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine?
4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine has a molecular weight of 367.62 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpenta-1,3-dien-1-amine is sourced from PubChem (CID 154480859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).