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]-2-iodoacetamide

C23H32INO3 — CID 10323582

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]-2-iodoacetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CCCNC(=O)CI
InChIInChI=1S/C23H32INO3/c1-22-10-7-18-17-6-4-16(26)13-15(17)3-5-19(18)20(22)8-11-23(22,28)9-2-12-25-21(27)14-24/h4,6,13,18-20,26,28H,2-3,5,7-12,14H2,1H3,(H,25,27)/t18-,19-,20+,22+,23+/m1/s1
InChIKeyZHEDYPAJPNWWBD-IDNQLYMWSA-N
MW497.42 g/mol
LogP4.31
Rot. Bonds5

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]-2-iodoacetamide

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]-2-iodoacetamide (PubChem CID 10323582) has the molecular formula C23H32INO3 and a molecular weight of 497.42 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]-2-iodoacetamide.

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]-2-iodoacetamide
PubChem CID10323582
Molecular FormulaC23H32INO3
Molecular Weight497.42 g/mol
Exact Mass497.14
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]-2-iodoacetamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CCCNC(=O)CI
InChIInChI=1S/C23H32INO3/c1-22-10-7-18-17-6-4-16(26)13-15(17)3-5-19(18)20(22)8-11-23(22,28)9-2-12-25-21(27)14-24/h4,6,13,18-20,26,28H,2-3,5,7-12,14H2,1H3,(H,25,27)/t18-,19-,20+,22+,23+/m1/s1
InChIKeyZHEDYPAJPNWWBD-IDNQLYMWSA-N
XLogP4.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]-2-iodoacetamide?
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]-2-iodoacetamide (CID 10323582) 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]-2-iodoacetamide.
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]-2-iodoacetamide?
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]-2-iodoacetamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CCCNC(=O)CI.
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]-2-iodoacetamide?
The InChIKey is ZHEDYPAJPNWWBD-IDNQLYMWSA-N. The full InChI is InChI=1S/C23H32INO3/c1-22-10-7-18-17-6-4-16(26)13-15(17)3-5-19(18)20(22)8-11-23(22,28)9-2-12-25-21(27)14-24/h4,6,13,18-20,26,28H,2-3,5,7-12,14H2,1H3,(H,25,27)/t18-,19-,20+,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]-2-iodoacetamide?
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]-2-iodoacetamide has a molecular weight of 497.42 g/mol, XLogP of 4.31, 5 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]-2-iodoacetamide is sourced from PubChem (CID 10323582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).