N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide

C23H33NO3 — CID 10022128

IUPACN-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide
SMILESCC(=O)NCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H33NO3/c1-15(25)24-13-3-10-23(27)12-9-21-20-6-4-16-14-17(26)5-7-18(16)19(20)8-11-22(21,23)2/h5,7,14,19-21,26-27H,3-4,6,8-13H2,1-2H3,(H,24,25)/t19-,20-,21+,22+,23+/m1/s1
InChIKeyKHLHPLUGCKYJEO-VROINQGHSA-N
MW371.52 g/mol
LogP3.90
Rot. Bonds4

About N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide

N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide (PubChem CID 10022128) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide
PubChem CID10022128
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC NameN-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide
SMILESCC(=O)NCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H33NO3/c1-15(25)24-13-3-10-23(27)12-9-21-20-6-4-16-14-17(26)5-7-18(16)19(20)8-11-22(21,23)2/h5,7,14,19-21,26-27H,3-4,6,8-13H2,1-2H3,(H,24,25)/t19-,20-,21+,22+,23+/m1/s1
InChIKeyKHLHPLUGCKYJEO-VROINQGHSA-N
XLogP3.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide?
The IUPAC name of N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide (CID 10022128) is N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide?
The canonical SMILES for N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide is CC(=O)NCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide?
The InChIKey is KHLHPLUGCKYJEO-VROINQGHSA-N. The full InChI is InChI=1S/C23H33NO3/c1-15(25)24-13-3-10-23(27)12-9-21-20-6-4-16-14-17(26)5-7-18(16)19(20)8-11-22(21,23)2/h5,7,14,19-21,26-27H,3-4,6,8-13H2,1-2H3,(H,24,25)/t19-,20-,21+,22+,23+/m1/s1.
What are the key properties of N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide?
N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide has a molecular weight of 371.52 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl]acetamide is sourced from PubChem (CID 10022128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).