1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone

C21H29NO3 — CID 91253258

IUPAC1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone
SMILESC[C@]12C(=CC=C3[C@H]1CC[C@]1(C)C(N)CC[C@@H]31)CC(O)C=C2C(=O)CO
InChIInChI=1S/C21H29NO3/c1-20-8-7-16-14(15(20)5-6-19(20)22)4-3-12-9-13(24)10-17(18(25)11-23)21(12,16)2/h3-4,10,13,15-16,19,23-24H,5-9,11,22H2,1-2H3/t13?,15-,16+,19?,20-,21-/m0/s1
InChIKeyXWNGCFXISJQWSJ-ATOLSCLRSA-N
MW343.47 g/mol
LogP2.27
Rot. Bonds2

About 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone

1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone (PubChem CID 91253258) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone
PubChem CID91253258
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone
SMILESC[C@]12C(=CC=C3[C@H]1CC[C@]1(C)C(N)CC[C@@H]31)CC(O)C=C2C(=O)CO
InChIInChI=1S/C21H29NO3/c1-20-8-7-16-14(15(20)5-6-19(20)22)4-3-12-9-13(24)10-17(18(25)11-23)21(12,16)2/h3-4,10,13,15-16,19,23-24H,5-9,11,22H2,1-2H3/t13?,15-,16+,19?,20-,21-/m0/s1
InChIKeyXWNGCFXISJQWSJ-ATOLSCLRSA-N
XLogP2.27
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone (CID 91253258) is 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone is C[C@]12C(=CC=C3[C@H]1CC[C@]1(C)C(N)CC[C@@H]31)CC(O)C=C2C(=O)CO.
What is the InChIKey of 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone?
The InChIKey is XWNGCFXISJQWSJ-ATOLSCLRSA-N. The full InChI is InChI=1S/C21H29NO3/c1-20-8-7-16-14(15(20)5-6-19(20)22)4-3-12-9-13(24)10-17(18(25)11-23)21(12,16)2/h3-4,10,13,15-16,19,23-24H,5-9,11,22H2,1-2H3/t13?,15-,16+,19?,20-,21-/m0/s1.
What are the key properties of 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone?
1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone has a molecular weight of 343.47 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 91253258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).