1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone

C21H35NO3 — CID 123195003

IUPAC1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC(=O)C1C(N)(O)CC2C3CCC4CC(C)(O)CCC4C3CCC21C
InChIInChI=1S/C21H35NO3/c1-12(23)18-20(3)9-7-15-14-6-8-19(2,24)10-13(14)4-5-16(15)17(20)11-21(18,22)25/h13-18,24-25H,4-11,22H2,1-3H3
InChIKeyWKQXPKLCDVHUTB-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.85
Rot. Bonds1

About 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone

1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 123195003) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID123195003
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC Name1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC(=O)C1C(N)(O)CC2C3CCC4CC(C)(O)CCC4C3CCC21C
InChIInChI=1S/C21H35NO3/c1-12(23)18-20(3)9-7-15-14-6-8-19(2,24)10-13(14)4-5-16(15)17(20)11-21(18,22)25/h13-18,24-25H,4-11,22H2,1-3H3
InChIKeyWKQXPKLCDVHUTB-UHFFFAOYSA-N
XLogP2.85
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 123195003) is 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone is CC(=O)C1C(N)(O)CC2C3CCC4CC(C)(O)CCC4C3CCC21C.
What is the InChIKey of 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is WKQXPKLCDVHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-12(23)18-20(3)9-7-15-14-6-8-19(2,24)10-13(14)4-5-16(15)17(20)11-21(18,22)25/h13-18,24-25H,4-11,22H2,1-3H3.
What are the key properties of 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 349.52 g/mol, XLogP of 2.85, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-amino-3,16-dihydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 123195003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).