(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

C21H29BrO2 — CID 163719500

IUPAC(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)CBr)=CC[C@@H]12
InChIInChI=1S/C21H29BrO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h6,13,15-17H,3-5,7-12H2,1-2H3/t13?,15-,16-,17-,20-,21-/m0/s1
InChIKeyKQHDNWXHYRTZML-PAPGYHMHSA-N
MW393.37 g/mol
LogP5.10
Rot. Bonds2

About (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163719500) has the molecular formula C21H29BrO2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID163719500
Molecular FormulaC21H29BrO2
Molecular Weight393.37 g/mol
Exact Mass392.14
IUPAC Name(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)CBr)=CC[C@@H]12
InChIInChI=1S/C21H29BrO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h6,13,15-17H,3-5,7-12H2,1-2H3/t13?,15-,16-,17-,20-,21-/m0/s1
InChIKeyKQHDNWXHYRTZML-PAPGYHMHSA-N
XLogP5.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5R,10S,13S)-17-ethenyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54496651
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 54023301
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9R,10S,13S,14S)-17-[(Z)-2-bromoethenyl]-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88617031
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 68520200
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one (CID 163719500) is (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)CBr)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is KQHDNWXHYRTZML-PAPGYHMHSA-N. The full InChI is InChI=1S/C21H29BrO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h6,13,15-17H,3-5,7-12H2,1-2H3/t13?,15-,16-,17-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 393.37 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163719500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).