(2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

C22H31BrO5 — CID 138511476

IUPAC(2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@@H](C(=O)CBr)CC[C@@]3(O)C1=CC2=O
InChIInChI=1S/C22H31BrO5/c1-19-6-4-12-14(22(19,28)7-5-13(19)17(26)11-23)8-18(27)21(3)10-16(25)15(24)9-20(12,21)2/h8,12-13,15-16,24-25,28H,4-7,9-11H2,1-3H3/t12?,13-,15+,16-,19-,20-,21+,22-/m1/s1
InChIKeyBVPPJWWUGISGOP-ZNNQKISXSA-N
MW455.39 g/mol
LogP2.55
Rot. Bonds2

About (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

(2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (PubChem CID 138511476) has the molecular formula C22H31BrO5 and a molecular weight of 455.39 g/mol. Its IUPAC name is (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID138511476
Molecular FormulaC22H31BrO5
Molecular Weight455.39 g/mol
Exact Mass454.14
IUPAC Name(2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@@H](C(=O)CBr)CC[C@@]3(O)C1=CC2=O
InChIInChI=1S/C22H31BrO5/c1-19-6-4-12-14(22(19,28)7-5-13(19)17(26)11-23)8-18(27)21(3)10-16(25)15(24)9-20(12,21)2/h8,12-13,15-16,24-25,28H,4-7,9-11H2,1-3H3/t12?,13-,15+,16-,19-,20-,21+,22-/m1/s1
InChIKeyBVPPJWWUGISGOP-ZNNQKISXSA-N
XLogP2.55
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (CID 138511476) is (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is C[C@@]12C[C@@H](O)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@@H](C(=O)CBr)CC[C@@]3(O)C1=CC2=O.
What is the InChIKey of (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is BVPPJWWUGISGOP-ZNNQKISXSA-N. The full InChI is InChI=1S/C22H31BrO5/c1-19-6-4-12-14(22(19,28)7-5-13(19)17(26)11-23)8-18(27)21(3)10-16(25)15(24)9-20(12,21)2/h8,12-13,15-16,24-25,28H,4-7,9-11H2,1-3H3/t12?,13-,15+,16-,19-,20-,21+,22-/m1/s1.
What are the key properties of (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 455.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10R,13R,14S,17S)-17-(2-bromoacetyl)-2,3,14-trihydroxy-5,10,13-trimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 138511476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).