[(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate

C21H31NO3 — CID 69494007

IUPAC[(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1=C[C@H]2[C@@H]3CC[C@@H]4CC(O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1N
InChIInChI=1S/C21H31NO3/c1-12(23)25-18-11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,3)19(18)22/h6,8,11,13-17,19,24H,4-5,7,9-10,22H2,1-3H3/t13-,14?,15-,16+,17+,19+,20+,21+/m1/s1
InChIKeyHPCSUIFXTLBIJE-FAPUSCOWSA-N
MW345.48 g/mol
LogP3.16
Rot. Bonds1

About [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate

[(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 69494007) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID69494007
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name[(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1=C[C@H]2[C@@H]3CC[C@@H]4CC(O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1N
InChIInChI=1S/C21H31NO3/c1-12(23)25-18-11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,3)19(18)22/h6,8,11,13-17,19,24H,4-5,7,9-10,22H2,1-3H3/t13-,14?,15-,16+,17+,19+,20+,21+/m1/s1
InChIKeyHPCSUIFXTLBIJE-FAPUSCOWSA-N
XLogP3.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate (CID 69494007) is [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)OC1=C[C@H]2[C@@H]3CC[C@@H]4CC(O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1N.
What is the InChIKey of [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is HPCSUIFXTLBIJE-FAPUSCOWSA-N. The full InChI is InChI=1S/C21H31NO3/c1-12(23)25-18-11-17-15-5-4-13-10-14(24)6-8-20(13,2)16(15)7-9-21(17,3)19(18)22/h6,8,11,13-17,19,24H,4-5,7,9-10,22H2,1-3H3/t13-,14?,15-,16+,17+,19+,20+,21+/m1/s1.
What are the key properties of [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate?
[(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 345.48 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 69494007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).