(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C19H29NO — CID 66708853

IUPAC(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCC(N)=CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)C=C[C@@H]12
InChIInChI=1S/C19H29NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5-6,11-12,14-17,21H,3-4,7-10,20H2,1-2H3/t12?,14-,15-,16+,17?,18-,19-/m0/s1
InChIKeyHUSGZCHAMLKSFF-KEEPPZAFSA-N
MW287.45 g/mol
LogP3.62
Rot. Bonds

About (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 66708853) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID66708853
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCC(N)=CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)C=C[C@@H]12
InChIInChI=1S/C19H29NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5-6,11-12,14-17,21H,3-4,7-10,20H2,1-2H3/t12?,14-,15-,16+,17?,18-,19-/m0/s1
InChIKeyHUSGZCHAMLKSFF-KEEPPZAFSA-N
XLogP3.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91161957
(7S,8R,9S,10R,13S,14S,17S)-7-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708372
(3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708228
3-(3-aminopropylsulfinyl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 123894361
3-methanimidoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 123685794
(5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708019
[(5S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phosphonic acid
CID 67830229
(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57082459
(5S,8S,9S,10R,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 70291044
methyl (5S,10R,13S)-17-carbonochloridoyl-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 88514823
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055785

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 66708853) is (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CCC(N)=CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)C=C[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is HUSGZCHAMLKSFF-KEEPPZAFSA-N. The full InChI is InChI=1S/C19H29NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5-6,11-12,14-17,21H,3-4,7-10,20H2,1-2H3/t12?,14-,15-,16+,17?,18-,19-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 287.45 g/mol, XLogP of 3.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 66708853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).