[(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate

C21H29NO3 — CID 66708134

IUPAC[(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1=C(N)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C=C(O)C=C[C@@]43C)[C@@H]2C1
InChIInChI=1S/C21H29NO3/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/h6,8,10,13,15-17,24H,4-5,7,9,11,22H2,1-3H3/t13-,15-,16+,17+,20+,21+/m1/s1
InChIKeyGACFQPSWGYYQMZ-QACMIRTDSA-N
MW343.47 g/mol
LogP4.20
Rot. Bonds1

About [(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate

[(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 66708134) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID66708134
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1=C(N)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C=C(O)C=C[C@@]43C)[C@@H]2C1
InChIInChI=1S/C21H29NO3/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/h6,8,10,13,15-17,24H,4-5,7,9,11,22H2,1-3H3/t13-,15-,16+,17+,20+,21+/m1/s1
InChIKeyGACFQPSWGYYQMZ-QACMIRTDSA-N
XLogP4.20
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-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,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate (CID 66708134) is [(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)OC1=C(N)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C=C(O)C=C[C@@]43C)[C@@H]2C1.
What is the InChIKey of [(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is GACFQPSWGYYQMZ-QACMIRTDSA-N. The full InChI is InChI=1S/C21H29NO3/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/h6,8,10,13,15-17,24H,4-5,7,9,11,22H2,1-3H3/t13-,15-,16+,17+,20+,21+/m1/s1.
What are the key properties of [(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate?
[(5R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 343.47 g/mol, XLogP of 4.20, 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,14S)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 66708134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).