2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide

C22H30BrNO3 — CID 10694199

IUPAC2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide
SMILESC[C@]12C[C@H](CCNC(=O)CBr)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C22H30BrNO3/c1-22-11-14(8-9-24-20(27)12-23)21-16-5-3-15(25)10-13(16)2-4-17(21)18(22)6-7-19(22)26/h3,5,10,14,17-19,21,25-26H,2,4,6-9,11-12H2,1H3,(H,24,27)/t14-,17-,18-,19-,21+,22-/m0/s1
InChIKeySVKNUKFNBSYJOH-GAWRCDSNSA-N
MW436.39 g/mol
LogP3.74
Rot. Bonds4

About 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide

2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide (PubChem CID 10694199) has the molecular formula C22H30BrNO3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide
PubChem CID10694199
Molecular FormulaC22H30BrNO3
Molecular Weight436.39 g/mol
Exact Mass435.14
IUPAC Name2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide
SMILESC[C@]12C[C@H](CCNC(=O)CBr)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C22H30BrNO3/c1-22-11-14(8-9-24-20(27)12-23)21-16-5-3-15(25)10-13(16)2-4-17(21)18(22)6-7-19(22)26/h3,5,10,14,17-19,21,25-26H,2,4,6-9,11-12H2,1H3,(H,24,27)/t14-,17-,18-,19-,21+,22-/m0/s1
InChIKeySVKNUKFNBSYJOH-GAWRCDSNSA-N
XLogP3.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide (CID 10694199) is 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide is C[C@]12C[C@H](CCNC(=O)CBr)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide?
The InChIKey is SVKNUKFNBSYJOH-GAWRCDSNSA-N. The full InChI is InChI=1S/C22H30BrNO3/c1-22-11-14(8-9-24-20(27)12-23)21-16-5-3-15(25)10-13(16)2-4-17(21)18(22)6-7-19(22)26/h3,5,10,14,17-19,21,25-26H,2,4,6-9,11-12H2,1H3,(H,24,27)/t14-,17-,18-,19-,21+,22-/m0/s1.
What are the key properties of 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide?
2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide has a molecular weight of 436.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl]acetamide is sourced from PubChem (CID 10694199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).