(6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C21H29BrO2 — CID 101354484

IUPAC(6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1(C)C[C@@]2(C)C(=CC1=O)[C@H](Br)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H29BrO2/c1-19(2)11-21(4)14-7-8-20(3)13(5-6-17(20)23)12(14)9-16(22)15(21)10-18(19)24/h10,12-14,16H,5-9,11H2,1-4H3/t12-,13-,14-,16+,20-,21+/m0/s1
InChIKeyONZNYUINEAKZPL-ZGKZZVMJSA-N
MW393.37 g/mol
LogP5.10
Rot. Bonds

About (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 101354484) has the molecular formula C21H29BrO2 and a molecular weight of 393.37 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID101354484
Molecular FormulaC21H29BrO2
Molecular Weight393.37 g/mol
Exact Mass392.14
IUPAC Name(6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC1(C)C[C@@]2(C)C(=CC1=O)[C@H](Br)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H29BrO2/c1-19(2)11-21(4)14-7-8-20(3)13(5-6-17(20)23)12(14)9-16(22)15(21)10-18(19)24/h10,12-14,16H,5-9,11H2,1-4H3/t12-,13-,14-,16+,20-,21+/m0/s1
InChIKeyONZNYUINEAKZPL-ZGKZZVMJSA-N
XLogP5.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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 (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 101354484) is (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is CC1(C)C[C@@]2(C)C(=CC1=O)[C@H](Br)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is ONZNYUINEAKZPL-ZGKZZVMJSA-N. The full InChI is InChI=1S/C21H29BrO2/c1-19(2)11-21(4)14-7-8-20(3)13(5-6-17(20)23)12(14)9-16(22)15(21)10-18(19)24/h10,12-14,16H,5-9,11H2,1-4H3/t12-,13-,14-,16+,20-,21+/m0/s1.
What are the key properties of (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 393.37 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10R,13S,14S)-6-bromo-2,2,10,13-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 101354484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).