(6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride

C18H26ClNO3 — CID 173458738

IUPAC(6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride
SMILESC[C@]12CCC3c4ccc(O)cc4[C@H](N)CC3C1C[C@@H](O)[C@@H]2O.Cl
InChIInChI=1S/C18H25NO3.ClH/c1-18-5-4-11-10-3-2-9(20)6-13(10)15(19)7-12(11)14(18)8-16(21)17(18)22;/h2-3,6,11-12,14-17,20-22H,4-5,7-8,19H2,1H3;1H/t11?,12?,14?,15-,16-,17+,18+;/m1./s1
InChIKeyRPTHGQORJLLEIZ-DNTPOEBQSA-N
MW339.86 g/mol
LogP2.46
Rot. Bonds

About (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride

(6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride (PubChem CID 173458738) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride.

Molecular Properties

Compound Name(6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride
PubChem CID173458738
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name(6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride
SMILESC[C@]12CCC3c4ccc(O)cc4[C@H](N)CC3C1C[C@@H](O)[C@@H]2O.Cl
InChIInChI=1S/C18H25NO3.ClH/c1-18-5-4-11-10-3-2-9(20)6-13(10)15(19)7-12(11)14(18)8-16(21)17(18)22;/h2-3,6,11-12,14-17,20-22H,4-5,7-8,19H2,1H3;1H/t11?,12?,14?,15-,16-,17+,18+;/m1./s1
InChIKeyRPTHGQORJLLEIZ-DNTPOEBQSA-N
XLogP2.46
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride with MolForge

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Related Compounds

(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
(8R,9R,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 11876960
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;phenylmethoxymethylbenzene
CID 20833555
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
(6S,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 59725635
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329

Frequently Asked Questions

What is the IUPAC name of (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride?
The IUPAC name of (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride (CID 173458738) is (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride.
What is the SMILES notation for (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride?
The canonical SMILES for (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride is C[C@]12CCC3c4ccc(O)cc4[C@H](N)CC3C1C[C@@H](O)[C@@H]2O.Cl.
What is the InChIKey of (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride?
The InChIKey is RPTHGQORJLLEIZ-DNTPOEBQSA-N. The full InChI is InChI=1S/C18H25NO3.ClH/c1-18-5-4-11-10-3-2-9(20)6-13(10)15(19)7-12(11)14(18)8-16(21)17(18)22;/h2-3,6,11-12,14-17,20-22H,4-5,7-8,19H2,1H3;1H/t11?,12?,14?,15-,16-,17+,18+;/m1./s1.
What are the key properties of (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride?
(6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride has a molecular weight of 339.86 g/mol, XLogP of 2.46, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,13S,16R,17R)-6-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;hydrochloride is sourced from PubChem (CID 173458738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).