(5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine

C21H31N — CID 154293719

IUPAC(5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine
SMILESCN(C)C1=CC[C@H]2[C@@H]3CC[C@@H]4C=CC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31N/c1-20-13-6-5-7-15(20)8-9-16-17-10-11-19(22(3)4)21(17,2)14-12-18(16)20/h5-7,11,13,15-18H,8-10,12,14H2,1-4H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyPNPVSBCCPGHQDW-ZKHIMWLXSA-N
MW297.49 g/mol
LogP5.03
Rot. Bonds1

About (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine

(5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine (PubChem CID 154293719) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine.

Molecular Properties

Compound Name(5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine
PubChem CID154293719
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine
SMILESCN(C)C1=CC[C@H]2[C@@H]3CC[C@@H]4C=CC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H31N/c1-20-13-6-5-7-15(20)8-9-16-17-10-11-19(22(3)4)21(17,2)14-12-18(16)20/h5-7,11,13,15-18H,8-10,12,14H2,1-4H3/t15-,16-,17-,18-,20-,21-/m0/s1
InChIKeyPNPVSBCCPGHQDW-ZKHIMWLXSA-N
XLogP5.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine with MolForge

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Related Compounds

(8R,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70465089
(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 57419017
(8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-ol
CID 66708501
sodium;(5R)-5-[(8S,9S,10S,13S,14R,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-17-yl]oxan-2-one;hydride
CID 173328728
(8S,9S,10R,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthren-3-amine
CID 154191384
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708542
(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618558
[(3S,5R,10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91748385
(5S,8R,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 15341697
(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708413
[(5S,10R,13S)-10,13-dimethyl-3-trimethylsilyloxy-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91748437
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine?
The IUPAC name of (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine (CID 154293719) is (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine.
What is the SMILES notation for (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine?
The canonical SMILES for (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine is CN(C)C1=CC[C@H]2[C@@H]3CC[C@@H]4C=CC=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine?
The InChIKey is PNPVSBCCPGHQDW-ZKHIMWLXSA-N. The full InChI is InChI=1S/C21H31N/c1-20-13-6-5-7-15(20)8-9-16-17-10-11-19(22(3)4)21(17,2)14-12-18(16)20/h5-7,11,13,15-18H,8-10,12,14H2,1-4H3/t15-,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine?
(5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine has a molecular weight of 297.49 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13S,14S)-N,N,10,13-tetramethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-amine is sourced from PubChem (CID 154293719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).