(1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione

C20H27BrO3 — CID 70584929

IUPAC(1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
SMILESC[C@@H]1C(=O)CC[C@]23CO[C@H](C[C@@H]4[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]42)[C@@]13Br
InChIInChI=1S/C20H27BrO3/c1-11-15(22)6-8-19-10-24-17(20(11,19)21)9-12-13-3-4-16(23)18(13,2)7-5-14(12)19/h11-14,17H,3-10H2,1-2H3/t11-,12+,13+,14+,17-,18+,19+,20+/m1/s1
InChIKeyKCPVOTIOKRFOIK-ZKKRZBFSSA-N
MW395.34 g/mol
LogP3.92
Rot. Bonds

About (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione

(1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione (PubChem CID 70584929) has the molecular formula C20H27BrO3 and a molecular weight of 395.34 g/mol. Its IUPAC name is (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione.

Molecular Properties

Compound Name(1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
PubChem CID70584929
Molecular FormulaC20H27BrO3
Molecular Weight395.34 g/mol
Exact Mass394.11
IUPAC Name(1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
SMILESC[C@@H]1C(=O)CC[C@]23CO[C@H](C[C@@H]4[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]42)[C@@]13Br
InChIInChI=1S/C20H27BrO3/c1-11-15(22)6-8-19-10-24-17(20(11,19)21)9-12-13-3-4-16(23)18(13,2)7-5-14(12)19/h11-14,17H,3-10H2,1-2H3/t11-,12+,13+,14+,17-,18+,19+,20+/m1/s1
InChIKeyKCPVOTIOKRFOIK-ZKKRZBFSSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione with MolForge

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Related Compounds

(1R,2S,5S,9S,10S,12S,13R)-13-chloro-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
CID 23281063
(4S,5R,8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141195567
(1S,5S)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione
CID 73055997
(6R,8S,9S,10R,13S,14R)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 159450314
(12R)-5-methyl-15-sulfanyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-one
CID 163639825
(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
CID 11243586
(1R,2R,5S,9R,10S,13S)-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-6,15-dione
CID 124904177
(5S,6S,8S,9R,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028015
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(5S,6S,8R,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54034869
(3aS,3bR,5R,9aR,9bS,11aS)-5-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,7-dione
CID 100956179
(3S,6R,10R,13S)-3,5-dihydroxy-6,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70819814

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione?
The IUPAC name of (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione (CID 70584929) is (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione.
What is the SMILES notation for (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione?
The canonical SMILES for (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione is C[C@@H]1C(=O)CC[C@]23CO[C@H](C[C@@H]4[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]42)[C@@]13Br.
What is the InChIKey of (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione?
The InChIKey is KCPVOTIOKRFOIK-ZKKRZBFSSA-N. The full InChI is InChI=1S/C20H27BrO3/c1-11-15(22)6-8-19-10-24-17(20(11,19)21)9-12-13-3-4-16(23)18(13,2)7-5-14(12)19/h11-14,17H,3-10H2,1-2H3/t11-,12+,13+,14+,17-,18+,19+,20+/m1/s1.
What are the key properties of (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione?
(1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione has a molecular weight of 395.34 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9S,10S,12R,13R,14R)-13-bromo-5,14-dimethyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecane-6,15-dione is sourced from PubChem (CID 70584929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).