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

C27H39N — CID 22882802

IUPAC2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1C1=C2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1
InChIInChI=1S/C27H39N/c1-26-16-8-11-22(26)21-13-14-23-19(20-9-5-6-12-25(20)28(3)4)10-7-17-27(23,2)24(21)15-18-26/h5-6,9,12,21-22,24H,7-8,10-11,13-18H2,1-4H3/t21-,22-,24-,26-,27-/m0/s1
InChIKeyJLDKYMALWNKUFB-KVVMQPAJSA-N
MW377.62 g/mol
LogP7.32
Rot. Bonds2

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

2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline (PubChem CID 22882802) has the molecular formula C27H39N and a molecular weight of 377.62 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline
PubChem CID22882802
Molecular FormulaC27H39N
Molecular Weight377.62 g/mol
Exact Mass377.31
IUPAC Name2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccccc1C1=C2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1
InChIInChI=1S/C27H39N/c1-26-16-8-11-22(26)21-13-14-23-19(20-9-5-6-12-25(20)28(3)4)10-7-17-27(23,2)24(21)15-18-26/h5-6,9,12,21-22,24H,7-8,10-11,13-18H2,1-4H3/t21-,22-,24-,26-,27-/m0/s1
InChIKeyJLDKYMALWNKUFB-KVVMQPAJSA-N
XLogP7.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline?
The IUPAC name of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline (CID 22882802) is 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline is CN(C)c1ccccc1C1=C2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1.
What is the InChIKey of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline?
The InChIKey is JLDKYMALWNKUFB-KVVMQPAJSA-N. The full InChI is InChI=1S/C27H39N/c1-26-16-8-11-22(26)21-13-14-23-19(20-9-5-6-12-25(20)28(3)4)10-7-17-27(23,2)24(21)15-18-26/h5-6,9,12,21-22,24H,7-8,10-11,13-18H2,1-4H3/t21-,22-,24-,26-,27-/m0/s1.
What are the key properties of 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline?
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline has a molecular weight of 377.62 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 22882802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).