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

C21H29NO3 — CID 66708403

IUPAC[(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1N
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/h6-8,10,14-15,17-19,24H,4-5,9,11,22H2,1-3H3/t14-,15+,17-,18+,19-,20-,21-/m0/s1
InChIKeyFBCCDRPXGQUOKI-ZYJDFEQASA-N
MW343.47 g/mol
LogP2.88
Rot. Bonds1

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

[(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 66708403) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID66708403
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1N
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/h6-8,10,14-15,17-19,24H,4-5,9,11,22H2,1-3H3/t14-,15+,17-,18+,19-,20-,21-/m0/s1
InChIKeyFBCCDRPXGQUOKI-ZYJDFEQASA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-[2-[(10S,13S,16S,17S)-3-hydroxy-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 134180022
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanamide
CID 18598148
[2-[(8S,10S,13S,14S,16R,17S)-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11825533
2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22790502
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-16-methylidene-7,8,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22809882
2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 56637100
[2-[(10R,13R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 176540299
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;but-2-enedioic acid
CID 67664147
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate;[(2Z)-2-[(10S,13S,16R)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-trimethylsilyloxyethyl] acetate
CID 162176480
(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 124762025

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate (CID 66708403) is [(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1N.
What is the InChIKey of [(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is FBCCDRPXGQUOKI-ZYJDFEQASA-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/h6-8,10,14-15,17-19,24H,4-5,9,11,22H2,1-3H3/t14-,15+,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of [(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate?
[(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 343.47 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,10S,13S,14S,16R,17R)-17-amino-3-hydroxy-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 66708403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).