(3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one

C19H27NO2 — CID 66708239

IUPAC(3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@]12CC[C@H]3C(=CC=C4C[C@@H](N)CC[C@@]43C)[C@@H]1CC(=O)[C@H]2O
InChIInChI=1S/C19H27NO2/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3-4,12,14-15,17,22H,5-10,20H2,1-2H3/t12-,14-,15-,17+,18-,19-/m0/s1
InChIKeyUYSVOSTXUDPUCF-BNFNPCLUSA-N
MW301.43 g/mol
LogP2.74
Rot. Bonds

About (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one

(3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 66708239) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
PubChem CID66708239
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@]12CC[C@H]3C(=CC=C4C[C@@H](N)CC[C@@]43C)[C@@H]1CC(=O)[C@H]2O
InChIInChI=1S/C19H27NO2/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3-4,12,14-15,17,22H,5-10,20H2,1-2H3/t12-,14-,15-,17+,18-,19-/m0/s1
InChIKeyUYSVOSTXUDPUCF-BNFNPCLUSA-N
XLogP2.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

(9R,10R,13S,14S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 66708240
10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 19070755
1-[(3S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 69038825
(3S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67202615
10,13-dimethyl-17-[(E)-pent-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 142080757
(3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70864193
(9S,10R,13R,14R,17R)-17-[(2R)-1-cyclohexylpropan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69414079
(3S,9S,10R,13R,14R,17R)-3,10,13-trimethyl-17-(1-methylcyclopropyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 59760991
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-4-methylpentan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54331810
[(2S,3R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 2-fluoroacetate
CID 90943494
2-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-one
CID 146565854
(13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158674

Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 66708239) is (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is C[C@]12CC[C@H]3C(=CC=C4C[C@@H](N)CC[C@@]43C)[C@@H]1CC(=O)[C@H]2O.
What is the InChIKey of (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is UYSVOSTXUDPUCF-BNFNPCLUSA-N. The full InChI is InChI=1S/C19H27NO2/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3-4,12,14-15,17,22H,5-10,20H2,1-2H3/t12-,14-,15-,17+,18-,19-/m0/s1.
What are the key properties of (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
(3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 301.43 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R,13S,14S,17S)-3-amino-17-hydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 66708239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).