(8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C18H25NO — CID 14558964

IUPAC(8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4c(N)cccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H25NO/c1-18-10-9-13-12(14(18)7-8-16(18)20)6-5-11-3-2-4-15(19)17(11)13/h2-4,12-14,16,20H,5-10,19H2,1H3/t12-,13+,14+,16+,18+/m1/s1
InChIKeyWRTVEZFCZHNKIO-PEEYHIECSA-N
MW271.40 g/mol
LogP3.49
Rot. Bonds

About (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 14558964) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID14558964
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4c(N)cccc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H25NO/c1-18-10-9-13-12(14(18)7-8-16(18)20)6-5-11-3-2-4-15(19)17(11)13/h2-4,12-14,16,20H,5-10,19H2,1H3/t12-,13+,14+,16+,18+/m1/s1
InChIKeyWRTVEZFCZHNKIO-PEEYHIECSA-N
XLogP3.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S,14S,17S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772403
4-Aminoestra-1,3,5(10)-trien-17beta-ol
CID 13371421
(8R,9S,13S,14S,17S)-13-methyl-4-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772401
(8R,9S,13S,14S,17S)-13-methyl-2-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772407
(8R,9S,13S,14S,17S)-3-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 259884
(8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 10709439
(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 10804259
(8R,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 53325149
(8R,9S,13S,14S)-4-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 53321208
(1R,3aR,6aR)-4-(3-amino-5-fluorophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155510987
(1R,3aR,6aR)-4-(5-amino-2-fluorophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155529838
(1R,3aR,6aR)-4-(5-amino-2-methylphenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155552135

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 14558964) is (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3c4c(N)cccc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is WRTVEZFCZHNKIO-PEEYHIECSA-N. The full InChI is InChI=1S/C18H25NO/c1-18-10-9-13-12(14(18)7-8-16(18)20)6-5-11-3-2-4-15(19)17(11)13/h2-4,12-14,16,20H,5-10,19H2,1H3/t12-,13+,14+,16+,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 271.40 g/mol, XLogP of 3.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 14558964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).